CP2K REGTEST SURVEY

Total number of test-cases3460100.0%
Tests which require flags64618.7%
Numeric tests, ie. type ≠ 0302687.5%
Numeric tests with fixed reference302887.5%
Numeric tests with tolerance ≤ 10-1496828.0%
Numeric tests with tolerance ≤ 10-13134438.8%
Numeric tests with tolerance ≤ 10-12198957.5%
Numeric tests with tolerance ≤ 10-11218663.2%
Numeric tests with tolerance ≤ 10-10232867.3%
Sorting, please wait...

Click on table header to sort by column.

NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran-regtest.psmp
#failed: 0
#skipped: 11
Linux-x86-64-intel-regtest.psmp
#failed: 0
#skipped: 12
Linux-x86-64-intel-regtest.psmp (19.1.1)
#failed: 0
#skipped: 11
Linux-x86-64-intel-regtest.psmp (19.1.3)
#failed: 0
#skipped: 12
Linux-x86-64-intel-regtest.psmp (2021.1)
#failed: 0
#skipped: 11
Current Toolchain (pdbg)
#failed: 0
#skipped: 0
Current Toolchain (psmp)
#failed: 0
#skipped: 0
Current Toolchain (sdbg)
#failed: 1
#skipped: 61
Current Toolchain (ssmp)
#failed: 1
#skipped: 61
Ubuntu, GCC 9 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 8 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 7 (ssmp)
#failed: 2
#skipped: 63
Ubuntu, GCC 5 (ssmp)
#failed: 1
#skipped: 63
CUDA Pascal (psmp)
#failed: 0
#skipped: 6
OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0
Fedora Toolchain (psmp)
#failed: 0
#skipped: 0
Minimal arch-file (sdbg)
#failed: 1
#skipped: 587
Farming
#failed: 0
#skipped: 16
Coverage (pdbg)
#failed: 0
#skipped: 0
Debian, i386 (ssmp)
#failed: 7
#skipped: 63
Linux-armv7l-gnu-regtest.psmp
#failed: 0
#skipped: 11
Linux-arm64-gnu-regtest.psmp
#failed: 0
#skipped: 30
CRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 51
CRAY_XC50-gfortran_mc.psmp
#failed: 0
#skipped: 51
Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran-regtest.psmp
#failed: 0
#skipped: 11
Linux-x86-64-intel-regtest.psmp
#failed: 0
#skipped: 12
Linux-x86-64-intel-regtest.psmp (19.1.1)
#failed: 0
#skipped: 11
Linux-x86-64-intel-regtest.psmp (19.1.3)
#failed: 0
#skipped: 12
Linux-x86-64-intel-regtest.psmp (2021.1)
#failed: 0
#skipped: 11
Current Toolchain (pdbg)
#failed: 0
#skipped: 0
Current Toolchain (psmp)
#failed: 0
#skipped: 0
Current Toolchain (sdbg)
#failed: 1
#skipped: 61
Current Toolchain (ssmp)
#failed: 1
#skipped: 61
Ubuntu, GCC 9 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 8 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 7 (ssmp)
#failed: 2
#skipped: 63
Ubuntu, GCC 5 (ssmp)
#failed: 1
#skipped: 63
CUDA Pascal (psmp)
#failed: 0
#skipped: 6
OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0
Fedora Toolchain (psmp)
#failed: 0
#skipped: 0
Minimal arch-file (sdbg)
#failed: 1
#skipped: 587
Farming
#failed: 0
#skipped: 16
Coverage (pdbg)
#failed: 0
#skipped: 0
Debian, i386 (ssmp)
#failed: 7
#skipped: 63
Linux-armv7l-gnu-regtest.psmp
#failed: 0
#skipped: 11
Linux-arm64-gnu-regtest.psmp
#failed: 0
#skipped: 30
CRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 51
CRAY_XC50-gfortran_mc.psmp
#failed: 0
#skipped: 51
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 4.2e-15 1.0e+02 -24338.791030114236 -24338.791030113989 0 -24338.791030114004-24338.791030113945-24338.791030113982-24338.791030113960-24338.791030113964-24338.791030113993-24338.791030113989-24338.791030113993-24338.791030113989-24338.791030114000-24338.791030113996-24338.791030114033-24338.791030113996-24338.791030113964-24338.791030113989-24338.791030113989-24338.791030113993-24338.791030113967-24338.791030113960-24338.791030114051-24338.791030114007-24338.791030113985-24338.791030113887-24338.791030113949ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 1.5e-14 6.6e+01 -5315.691187428922 -5315.691187428838 0 -5315.691187428823-5315.691187428833-5315.691187428838-5315.691187428829-5315.691187428844-5315.691187428909-5315.691187428829-5315.691187428909-5315.691187428829-5315.691187428833-5315.691187428821-5315.691187428843-5315.691187428845-5315.691187428827-5315.691187428829-5315.691187428829-5315.691187428909-5315.691187428833-5315.691187428906-5315.691187428918-5315.691187428898-5315.691187428839-5315.691187428842-5315.691187428872ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 2.5e-14 4.0e+01 -242.815232497784 -242.81523249778499 0 -242.815232497780-242.815232497780-242.815232497780-242.815232497780-242.815232497780-242.815232497788-242.815232497785-242.815232497788-242.815232497785-242.815232497784-242.815232497784-242.815232497779-242.815232497779-242.815232497785-242.815232497785-242.815232497785-242.815232497788-242.815232497784-242.815232497788-242.815232497785-242.815232497785-242.815232497780-242.815232497790-242.815232497782ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 1.0e-14 9.6e+01 -30427.792798442733 -30427.792798441726 0 -30427.792798441653-30427.792798441667-30427.792798441616-30427.792798441624-30427.792798441598-30427.792798442017-30427.792798441726-30427.792798442017-30427.792798441726-30427.792798441755-30427.792798441573-30427.792798441751-30427.792798441707-30427.792798441762-30427.792798441726-30427.792798441726-30427.792798442017-30427.792798441656-30427.792798441984-30427.792798441831-30427.792798442042-30427.792798441620-30427.792798441544-30427.792798441758ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 3.9e-15 1.0e+02 -526.694446799817 -526.694446799817 0 -526.694446799817-526.694446799819-526.694446799818-526.694446799818-526.694446799818-526.694446799817-526.694446799816-526.694446799817-526.694446799816-526.694446799818-526.694446799817-526.694446799818-526.694446799817-526.694446799818-526.694446799816-526.694446799816-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799819-526.694446799818-526.694446799817ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 1.5e-14 6.8e+01 -2260.822276847683 -2260.822276847673 0 -2260.822276847643-2260.822276847646-2260.822276847646-2260.822276847646-2260.822276847640-2260.822276847683-2260.822276847675-2260.822276847683-2260.822276847675-2260.822276847680-2260.822276847663-2260.822276847647-2260.822276847645-2260.822276847673-2260.822276847675-2260.822276847675-2260.822276847683-2260.822276847674-2260.822276847684-2260.822276847685-2260.822276847681-2260.822276847651-2260.822276847672-2260.822276847648ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 2.5e-15 1.0e+02 -21838.167125322823 -21838.167125322652 0 -21838.167125322645-21838.167125322663-21838.167125322674-21838.167125322689-21838.167125322678-21838.167125322645-21838.167125322652-21838.167125322645-21838.167125322652-21838.167125322703-21838.167125322656-21838.167125322616-21838.167125322645-21838.167125322685-21838.167125322652-21838.167125322652-21838.167125322645-21838.167125322674-21838.167125322649-21838.167125322707-21838.167125322634-21838.167125322634-21838.167125322630-21838.167125322670ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 7.1e-15 1.0e+02 -19017.203789898376 -19017.203789898078 0 -19017.203789898078-19017.203789898042-19017.203789898049-19017.203789898052-19017.203789898056-19017.203789898031-19017.203789898151-19017.203789898031-19017.203789898151-19017.203789898147-19017.203789898005-19017.203789898071-19017.203789898136-19017.203789898162-19017.203789898151-19017.203789898151-19017.203789898031-19017.203789898151-19017.203789897991-19017.203789898118-19017.203789897998-19017.203789898147-19017.203789897951-19017.203789898213ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 0.0e+00 4.0e+02 -24.642996122824 -24.642996122822002 0 -24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 6.9e-15 1.0e+02 -8135.267022793152 -8135.2670227930457 0 -8135.267022793027-8135.267022793043-8135.267022793050-8135.267022793050-8135.267022793048-8135.267022793086-8135.267022793038-8135.267022793086-8135.267022793038-8135.267022793031-8135.267022793058-8135.267022793009-8135.267022793002-8135.267022793053-8135.267022793038-8135.267022793038-8135.267022793086-8135.267022793055-8135.267022793057-8135.267022793028-8135.267022793071-8135.267022792989-8135.267022793066-8135.267022793046ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.028666750855 -12.028666750855001 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 9.5e-15 1.0e+02 -21538.492056252682 -21538.492056252428 0 -21538.492056252435-21538.492056252398-21538.492056252366-21538.492056252409-21538.492056252413-21538.492056252569-21538.492056252428-21538.492056252569-21538.492056252428-21538.492056252417-21538.492056252337-21538.492056252438-21538.492056252424-21538.492056252420-21538.492056252428-21538.492056252428-21538.492056252569-21538.492056252409-21538.492056252533-21538.492056252631-21538.492056252617-21538.492056252373-21538.492056252278-21538.492056252417ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 3.3e-15 1.0e+02 -29092.102935137129 -29092.102935137118 0 -29092.102935137074-29092.102935137103-29092.102935137133-29092.102935137118-29092.102935137085-29092.102935137056-29092.102935137125-29092.102935137056-29092.102935137125-29092.102935137118-29092.102935137154-29092.102935137096-29092.102935137122-29092.102935137118-29092.102935137125-29092.102935137125-29092.102935137056-29092.102935137136-29092.102935137045-29092.102935137122-29092.102935137063-29092.102935137023-29092.102935137158-29092.102935137118ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 1.4e-15 1.0e+02 -2573.230344502089 -2573.2303445020862 0 -2573.230344502085-2573.230344502086-2573.230344502083-2573.230344502087-2573.230344502088-2573.230344502090-2573.230344502084-2573.230344502090-2573.230344502084-2573.230344502085-2573.230344502089-2573.230344502087-2573.230344502088-2573.230344502085-2573.230344502084-2573.230344502084-2573.230344502090-2573.230344502086-2573.230344502086-2573.230344502084-2573.230344502086-2573.230344502085-2573.230344502086-2573.230344502086ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 2.6e-14 3.8e+01 -37.800453482378 -37.800453482378998 0 -37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482378-37.800453482379-37.800453482378-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482378-37.800453482378-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 0.0e+00 1.0e+02 -36.624348718726 -36.624348718725997 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 2.5e-15 1.0e+02 -4755.162250522530 -4755.1622505225296 0 -4755.162250522535-4755.162250522533-4755.162250522530-4755.162250522531-4755.162250522534-4755.162250522527-4755.162250522540-4755.162250522527-4755.162250522540-4755.162250522536-4755.162250522530-4755.162250522531-4755.162250522530-4755.162250522536-4755.162250522540-4755.162250522540-4755.162250522527-4755.162250522541-4755.162250522530-4755.162250522524-4755.162250522530-4755.162250522529-4755.162250522526-4755.162250522524ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 1.7e-15 1.0e+02 -7580.953295739660 -7580.9532957395704 0 -7580.953295739570-7580.953295739566-7580.953295739573-7580.953295739577-7580.953295739574-7580.953295739567-7580.953295739566-7580.953295739567-7580.953295739566-7580.953295739566-7580.953295739572-7580.953295739575-7580.953295739570-7580.953295739583-7580.953295739566-7580.953295739566-7580.953295739567-7580.953295739570-7580.953295739570-7580.953295739583-7580.953295739570-7580.953295739573-7580.953295739571-7580.953295739565ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 1.3e-14 7.4e+01 -32945.088998311236 -32945.088998310457 0 -32945.088998310384-32945.088998310486-32945.088998310399-32945.088998310399-32945.088998310443-32945.088998310457-32945.088998310624-32945.088998310457-32945.088998310624-32945.088998310639-32945.088998310755-32945.088998310312-32945.088998310312-32945.088998310552-32945.088998310624-32945.088998310624-32945.088998310457-32945.088998310661-32945.088998310428-32945.088998310901-32945.088998310435-32945.088998310406-32945.088998310472-32945.088998310603ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.014421996940 -12.014421996939999 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 1.5e-14 6.5e+01 -32145.587504856194 -32145.587504854997 0 -32145.587504854935-32145.587504854910-32145.587504854899-32145.587504854844-32145.587504854881-32145.587504854997-32145.587504855175-32145.587504854997-32145.587504855175-32145.587504855052-32145.587504855303-32145.587504854826-32145.587504854866-32145.587504855044-32145.587504855175-32145.587504855175-32145.587504854997-32145.587504855113-32145.587504855048-32145.587504855492-32145.587504854931-32145.587504854964-32145.587504854982-32145.587504854953ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 2.8e-15 1.0e+02 -1380.064008932941 -1380.0640089329461 0 -1380.064008932947-1380.064008932948-1380.064008932947-1380.064008932947-1380.064008932946-1380.064008932946-1380.064008932945-1380.064008932946-1380.064008932945-1380.064008932946-1380.064008932945-1380.064008932945-1380.064008932948-1380.064008932947-1380.064008932945-1380.064008932945-1380.064008932946-1380.064008932947-1380.064008932950-1380.064008932947-1380.064008932946-1380.064008932945-1380.064008932947-1380.064008932946ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 1.9e-14 5.2e+01 -1048.280115347609 -1048.280115347603 0 -1048.280115347583-1048.280115347586-1048.280115347585-1048.280115347584-1048.280115347585-1048.280115347614-1048.280115347610-1048.280115347614-1048.280115347610-1048.280115347608-1048.280115347601-1048.280115347585-1048.280115347584-1048.280115347608-1048.280115347610-1048.280115347610-1048.280115347614-1048.280115347610-1048.280115347612-1048.280115347603-1048.280115347607-1048.280115347591-1048.280115347599-1048.280115347599ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 1.1e-14 8.7e+01 -7783.852858867027 -7783.8528588669578 0 -7783.852858866936-7783.852858866946-7783.852858866933-7783.852858866928-7783.852858866919-7783.852858866982-7783.852858866965-7783.852858866982-7783.852858866965-7783.852858866946-7783.852858866869-7783.852858866958-7783.852858866935-7783.852858866961-7783.852858866965-7783.852858866965-7783.852858866982-7783.852858866951-7783.852858866991-7783.852858867034-7783.852858866980-7783.852858866924-7783.852858866924-7783.852858866949ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 2.3e-15 1.0e+02 -1660.947580362269 -1660.9475803622611 0 -1660.947580362262-1660.947580362261-1660.947580362264-1660.947580362264-1660.947580362262-1660.947580362260-1660.947580362261-1660.947580362260-1660.947580362261-1660.947580362260-1660.947580362265-1660.947580362263-1660.947580362261-1660.947580362260-1660.947580362261-1660.947580362261-1660.947580362260-1660.947580362258-1660.947580362262-1660.947580362262-1660.947580362260-1660.947580362262-1660.947580362264-1660.947580362262ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 2.6e-15 1.0e+02 -12424.359254432462 -12424.359254432278 0 -12424.359254432251-12424.359254432282-12424.359254432309-12424.359254432291-12424.359254432269-12424.359254432256-12424.359254432280-12424.359254432256-12424.359254432280-12424.359254432258-12424.359254432293-12424.359254432298-12424.359254432262-12424.359254432278-12424.359254432280-12424.359254432280-12424.359254432256-12424.359254432251-12424.359254432251-12424.359254432291-12424.359254432262-12424.359254432246-12424.359254432284-12424.359254432247ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 3.9e-15 1.0e+02 -13365.376348109839 -13365.37634810957 0 -13365.376348109588-13365.376348109570-13365.376348109570-13365.376348109581-13365.376348109574-13365.376348109572-13365.376348109563-13365.376348109572-13365.376348109563-13365.376348109558-13365.376348109556-13365.376348109601-13365.376348109570-13365.376348109587-13365.376348109563-13365.376348109563-13365.376348109572-13365.376348109563-13365.376348109559-13365.376348109581-13365.376348109563-13365.376348109572-13365.376348109623-13365.376348109583ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 2.0e-15 1.0e+02 -28975.418149043584 -28975.418149043016 0 -28975.418149042987-28975.418149043009-28975.418149042980-28975.418149043046-28975.418149043009-28975.418149042998-28975.418149043067-28975.418149042998-28975.418149043067-28975.418149042984-28975.418149043006-28975.418149043024-28975.418149043075-28975.418149043027-28975.418149043067-28975.418149043067-28975.418149042998-28975.418149043016-28975.418149043016-28975.418149043020-28975.418149043016-28975.418149043038-28975.418149043031-28975.418149043016ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 2.1e-15 1.0e+02 -11038.900942216243 -11038.900942216123 0 -11038.900942216123-11038.900942216114-11038.900942216129-11038.900942216131-11038.900942216120-11038.900942216123-11038.900942216147-11038.900942216123-11038.900942216147-11038.900942216122-11038.900942216136-11038.900942216131-11038.900942216127-11038.900942216111-11038.900942216147-11038.900942216147-11038.900942216123-11038.900942216145-11038.900942216122-11038.900942216131-11038.900942216123-11038.900942216102-11038.900942216134-11038.900942216116ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.155930244393 -24.155930244393002 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 7.2e-16 1.0e+02 -1269.185907354050 -1269.185907354047 0 -1269.185907354047-1269.185907354047-1269.185907354048-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 2.3e-15 1.0e+02 -31274.345815344659 -31274.345815344739 0 -31274.345815344743-31274.345815344721-31274.345815344772-31274.345815344721-31274.345815344739-31274.345815344739-31274.345815344728-31274.345815344739-31274.345815344728-31274.345815344721-31274.345815344732-31274.345815344779-31274.345815344765-31274.345815344670-31274.345815344728-31274.345815344728-31274.345815344739-31274.345815344677-31274.345815344750-31274.345815344739-31274.345815344739-31274.345815344666-31274.345815344743-31274.345815344714ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 1.6e-14 6.3e+01 -24256.533496930944 -24256.533496930108 0 -24256.533496930144-24256.533496930097-24256.533496930060-24256.533496930075-24256.533496930089-24256.533496930395-24256.533496930082-24256.533496930395-24256.533496930082-24256.533496930108-24256.533496929991-24256.533496930158-24256.533496930158-24256.533496930067-24256.533496930082-24256.533496930082-24256.533496930395-24256.533496930097-24256.533496930377-24256.533496930322-24256.533496930493-24256.533496930111-24256.533496930046-24256.533496930224ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 7.2e-15 1.0e+02 -141.305136524845 -141.30513652484501 0 -141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 4.6e-15 1.0e+02 -10382.687670791604 -10382.687670791554 0 -10382.687670791560-10382.687670791554-10382.687670791549-10382.687670791549-10382.687670791556-10382.687670791551-10382.687670791556-10382.687670791551-10382.687670791556-10382.687670791549-10382.687670791558-10382.687670791554-10382.687670791558-10382.687670791551-10382.687670791556-10382.687670791556-10382.687670791551-10382.687670791553-10382.687670791551-10382.687670791507-10382.687670791551-10382.687670791560-10382.687670791554-10382.687670791551ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 3.3e-15 1.0e+02 -2076.605271023545 -2076.605271023544 0 -2076.605271023546-2076.605271023544-2076.605271023544-2076.605271023540-2076.605271023546-2076.605271023541-2076.605271023540-2076.605271023541-2076.605271023540-2076.605271023545-2076.605271023551-2076.605271023550-2076.605271023548-2076.605271023541-2076.605271023540-2076.605271023540-2076.605271023541-2076.605271023541-2076.605271023542-2076.605271023544-2076.605271023541-2076.605271023550-2076.605271023547-2076.605271023547ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.457648648451 -0.45764864845100001 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.855160426154 -2.8551604261539998 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 8.9e-16 1.0e+02 -14315.157855084748 -14315.157855084752 0 -14315.157855084748-14315.157855084750-14315.157855084755-14315.157855084748-14315.157855084748-14315.157855084739-14315.157855084753-14315.157855084739-14315.157855084753-14315.157855084759-14315.157855084750-14315.157855084752-14315.157855084755-14315.157855084752-14315.157855084753-14315.157855084753-14315.157855084739-14315.157855084750-14315.157855084744-14315.157855084753-14315.157855084741-14315.157855084757-14315.157855084759-14315.157855084743ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 2.8e-15 1.0e+02 -18489.969415112271 -18489.969415112209 0 -18489.969415112202-18489.969415112260-18489.969415112209-18489.969415112217-18489.969415112209-18489.969415112235-18489.969415112198-18489.969415112235-18489.969415112198-18489.969415112238-18489.969415112235-18489.969415112242-18489.969415112202-18489.969415112180-18489.969415112198-18489.969415112198-18489.969415112235-18489.969415112228-18489.969415112209-18489.969415112238-18489.969415112195-18489.969415112231-18489.969415112195-18489.969415112209ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 3.0e-15 1.0e+02 -12061.463640656326 -12061.4636406564 0 -12061.463640656388-12061.463640656404-12061.463640656404-12061.463640656406-12061.463640656402-12061.463640656377-12061.463640656406-12061.463640656377-12061.463640656406-12061.463640656411-12061.463640656397-12061.463640656400-12061.463640656390-12061.463640656410-12061.463640656406-12061.463640656406-12061.463640656377-12061.463640656393-12061.463640656371-12061.463640656402-12061.463640656382-12061.463640656364-12061.463640656390-12061.463640656400ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 2.5e-15 1.0e+02 -6277.337937891358 -6277.3379378913578 0 -6277.337937891361-6277.337937891357-6277.337937891348-6277.337937891351-6277.337937891359-6277.337937891369-6277.337937891352-6277.337937891369-6277.337937891352-6277.337937891358-6277.337937891361-6277.337937891359-6277.337937891362-6277.337937891373-6277.337937891352-6277.337937891352-6277.337937891369-6277.337937891355-6277.337937891352-6277.337937891361-6277.337937891343-6277.337937891365-6277.337937891355-6277.337937891360ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 2.5e-15 1.0e+02 -5742.002592064516 -5742.0025920645239 0 -5742.002592064531-5742.002592064533-5742.002592064518-5742.002592064524-5742.002592064528-5742.002592064518-5742.002592064525-5742.002592064518-5742.002592064525-5742.002592064525-5742.002592064518-5742.002592064517-5742.002592064528-5742.002592064516-5742.002592064525-5742.002592064525-5742.002592064518-5742.002592064515-5742.002592064509-5742.002592064528-5742.002592064532-5742.002592064521-5742.002592064514-5742.002592064523ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 2.4e-15 1.0e+02 -16809.392853649279 -16809.392853649319 0 -16809.392853649340-16809.392853649279-16809.392853649344-16809.392853649322-16809.392853649319-16809.392853649311-16809.392853649348-16809.392853649311-16809.392853649348-16809.392853649304-16809.392853649333-16809.392853649315-16809.392853649304-16809.392853649304-16809.392853649348-16809.392853649348-16809.392853649311-16809.392853649333-16809.392853649293-16809.392853649344-16809.392853649340-16809.392853649311-16809.392853649322-16809.392853649304ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 1.7e-15 1.0e+02 -599.894767798057 -599.89476779805705 0 -599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798056-599.894767798057-599.894767798058-599.894767798057-599.894767798057-599.894767798058-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 4.9e-15 1.0e+02 -1202.238539503363 -1202.238539503373 0 -1202.238539503375-1202.238539503373-1202.238539503376-1202.238539503372-1202.238539503376-1202.238539503370-1202.238539503373-1202.238539503370-1202.238539503373-1202.238539503367-1202.238539503376-1202.238539503377-1202.238539503378-1202.238539503371-1202.238539503373-1202.238539503373-1202.238539503370-1202.238539503369-1202.238539503367-1202.238539503373-1202.238539503367-1202.238539503377-1202.238539503374-1202.238539503376ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 2.6e-14 3.9e+01 -8907.178393448085 -8907.1783934480263 0 -8907.178393447812-8907.178393448026-8907.178393448041-8907.178393448035-8907.178393448048-8907.178393447974-8907.178393448130-8907.178393447974-8907.178393448130-8907.178393448143-8907.178393448079-8907.178393447797-8907.178393447795-8907.178393448137-8907.178393448130-8907.178393448130-8907.178393447974-8907.178393448132-8907.178393447984-8907.178393447995-8907.178393447872-8907.178393447937-8907.178393448063-8907.178393447852ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.448964316275 -7.4489643162750001 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 4.1e-15 1.0e+02 -33560.761446558608 -33560.761446558688 0 -33560.761446558754-33560.761446558827-33560.761446558761-33560.761446558732-33560.761446558805-33560.761446558623-33560.761446558688-33560.761446558623-33560.761446558688-33560.761446558652-33560.761446558710-33560.761446558674-33560.761446558739-33560.761446558718-33560.761446558688-33560.761446558688-33560.761446558623-33560.761446558608-33560.761446558608-33560.761446558776-33560.761446558579-33560.761446558761-33560.761446558688-33560.761446558739ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 3.8e-15 1.0e+02 -13847.754838320039 -13847.754838319992 0 -13847.754838319992-13847.754838319970-13847.754838319992-13847.754838319985-13847.754838320032-13847.754838319992-13847.754838320014-13847.754838319992-13847.754838320014-13847.754838320012-13847.754838320014-13847.754838319981-13847.754838320021-13847.754838320045-13847.754838320014-13847.754838320014-13847.754838319992-13847.754838319983-13847.754838319977-13847.754838319997-13847.754838319986-13847.754838319983-13847.754838319988-13847.754838319959ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 4.0e-15 1.0e+02 -32034.920390459069 -32034.920390459156 0 -32034.920390459210-32034.920390459250-32034.920390459214-32034.920390459236-32034.920390459218-32034.920390459134-32034.920390459061-32034.920390459134-32034.920390459061-32034.920390459174-32034.920390459170-32034.920390459156-32034.920390459196-32034.920390459109-32034.920390459061-32034.920390459061-32034.920390459134-32034.920390459138-32034.920390459029-32034.920390459243-32034.920390459120-32034.920390459156-32034.920390459167-32034.920390459174ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 1.5e-14 6.7e+01 -199.838235999813 -199.83823599981 0 -199.838235999807-199.838235999808-199.838235999808-199.838235999808-199.838235999808-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999812-199.838235999807-199.838235999807-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999812-199.838235999809-199.838235999807-199.838235999810-199.838235999810ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 2.6e-15 1.0e+02 -1148.426745992361 -1148.426745992359 0 -1148.426745992360-1148.426745992361-1148.426745992361-1148.426745992360-1148.426745992361-1148.426745992361-1148.426745992359-1148.426745992361-1148.426745992359-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992361-1148.426745992358-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992361-1148.426745992359-1148.426745992356ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.280764062212 -7.2807640622119996 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 0.0e+00 1.0e+02 -54.324392743876 -54.324392743875997 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 6.1e-15 1.0e+02 -162.164361900047 -162.16436190005001 0 -162.164361900051-162.164361900050-162.164361900051-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900051-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 4.7e-15 1.0e+02 -3788.706944734586 -3788.7069447345912 0 -3788.706944734593-3788.706944734595-3788.706944734601-3788.706944734583-3788.706944734599-3788.706944734583-3788.706944734585-3788.706944734583-3788.706944734585-3788.706944734592-3788.706944734593-3788.706944734593-3788.706944734588-3788.706944734587-3788.706944734585-3788.706944734585-3788.706944734583-3788.706944734591-3788.706944734593-3788.706944734609-3788.706944734586-3788.706944734589-3788.706944734592-3788.706944734595ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 2.2e-15 1.0e+02 -9285.360557295497 -9285.3605572954839 0 -9285.360557295488-9285.360557295482-9285.360557295484-9285.360557295480-9285.360557295466-9285.360557295480-9285.360557295486-9285.360557295480-9285.360557295486-9285.360557295477-9285.360557295486-9285.360557295488-9285.360557295477-9285.360557295482-9285.360557295486-9285.360557295486-9285.360557295480-9285.360557295504-9285.360557295478-9285.360557295486-9285.360557295480-9285.360557295498-9285.360557295491-9285.360557295477ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 0.0e+00 1.0e+02 -128.741292431383 -128.74129243138299 0 -128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 2.1e-15 1.0e+02 -1507.584369129009 -1507.5843691290081 0 -1507.584369129007-1507.584369129010-1507.584369129010-1507.584369129009-1507.584369129008-1507.584369129008-1507.584369129007-1507.584369129008-1507.584369129007-1507.584369129006-1507.584369129009-1507.584369129010-1507.584369129008-1507.584369129005-1507.584369129007-1507.584369129007-1507.584369129008-1507.584369129006-1507.584369129009-1507.584369129008-1507.584369129008-1507.584369129009-1507.584369129009-1507.584369129009ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 2.7e-15 1.0e+02 -32781.062987846963 -32781.062987846948 0 -32781.062987847006-32781.062987847006-32781.062987847014-32781.062987847021-32781.062987847014-32781.062987846941-32781.062987846883-32781.062987846941-32781.062987846883-32781.062987846948-32781.062987846992-32781.062987846941-32781.062987846955-32781.062987846941-32781.062987846883-32781.062987846883-32781.062987846941-32781.062987846883-32781.062987846977-32781.062987847035-32781.062987846897-32781.062987846984-32781.062987846963-32781.062987847006ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 5.1e-15 1.0e+02 -26324.227023421838 -26324.227023421863 0 -26324.227023421940-26324.227023421980-26324.227023421903-26324.227023421998-26324.227023421900-26324.227023421827-26324.227023421812-26324.227023421827-26324.227023421812-26324.227023421823-26324.227023421874-26324.227023421878-26324.227023421867-26324.227023421852-26324.227023421812-26324.227023421812-26324.227023421827-26324.227023421863-26324.227023421812-26324.227023421925-26324.227023421801-26324.227023421932-26324.227023421903-26324.227023421863ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 0.0e+00 1.0e+02 -74.916452218172 -74.916452218171997 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 2.6e-15 1.0e+02 -16293.593739778924 -16293.593739778888 0 -16293.593739778884-16293.593739778897-16293.593739778882-16293.593739778886-16293.593739778897-16293.593739778888-16293.593739778888-16293.593739778888-16293.593739778888-16293.593739778846-16293.593739778878-16293.593739778864-16293.593739778878-16293.593739778889-16293.593739778888-16293.593739778888-16293.593739778888-16293.593739778882-16293.593739778908-16293.593739778898-16293.593739778871-16293.593739778886-16293.593739778871-16293.593739778882ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 3.0e-15 1.0e+02 -341.025422074612 -341.025422074613 0 -341.025422074613-341.025422074613-341.025422074614-341.025422074614-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074612-341.025422074614-341.025422074613-341.025422074612-341.025422074612-341.025422074613-341.025422074613-341.025422074613-341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074613ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 2.9e-15 1.0e+02 -25009.637645804374 -25009.637645804287 0 -25009.637645804327-25009.637645804360-25009.637645804327-25009.637645804327-25009.637645804327-25009.637645804232-25009.637645804287-25009.637645804232-25009.637645804287-25009.637645804287-25009.637645804323-25009.637645804280-25009.637645804305-25009.637645804240-25009.637645804287-25009.637645804287-25009.637645804232-25009.637645804272-25009.637645804247-25009.637645804341-25009.637645804236-25009.637645804291-25009.637645804280-25009.637645804280ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 1.9e-15 1.0e+02 -19523.620036653581 -19523.620036653585 0 -19523.620036653581-19523.620036653570-19523.620036653570-19523.620036653596-19523.620036653600-19523.620036653567-19523.620036653585-19523.620036653567-19523.620036653585-19523.620036653600-19523.620036653592-19523.620036653578-19523.620036653592-19523.620036653560-19523.620036653585-19523.620036653585-19523.620036653567-19523.620036653596-19523.620036653563-19523.620036653592-19523.620036653567-19523.620036653549-19523.620036653600-19523.620036653560ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 2.8e-15 1.0e+02 -4937.941493761939 -4937.9414937619194 0 -4937.941493761922-4937.941493761917-4937.941493761923-4937.941493761917-4937.941493761919-4937.941493761921-4937.941493761918-4937.941493761921-4937.941493761918-4937.941493761913-4937.941493761922-4937.941493761923-4937.941493761919-4937.941493761919-4937.941493761918-4937.941493761918-4937.941493761921-4937.941493761922-4937.941493761914-4937.941493761924-4937.941493761913-4937.941493761922-4937.941493761933-4937.941493761924ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 3.0e-15 1.0e+02 -9651.249736044852 -9651.2497360449015 0 -9651.249736044894-9651.249736044902-9651.249736044907-9651.249736044902-9651.249736044896-9651.249736044872-9651.249736044902-9651.249736044872-9651.249736044902-9651.249736044872-9651.249736044909-9651.249736044905-9651.249736044896-9651.249736044903-9651.249736044902-9651.249736044902-9651.249736044872-9651.249736044882-9651.249736044909-9651.249736044903-9651.249736044883-9651.249736044889-9651.249736044894-9651.249736044900ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 3.0e-15 1.0e+02 -20670.502303047491 -20670.502303047506 0 -20670.502303047535-20670.502303047513-20670.502303047524-20670.502303047550-20670.502303047488-20670.502303047495-20670.502303047506-20670.502303047495-20670.502303047506-20670.502303047528-20670.502303047499-20670.502303047517-20670.502303047491-20670.502303047495-20670.502303047506-20670.502303047506-20670.502303047495-20670.502303047506-20670.502303047524-20670.502303047517-20670.502303047531-20670.502303047444-20670.502303047524-20670.502303047520ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 1.6e-15 1.0e+02 -8895.969300207891 -8895.9693002079239 0 -8895.969300207935-8895.969300207926-8895.969300207918-8895.969300207929-8895.969300207926-8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207918-8895.969300207938-8895.969300207920-8895.969300207922-8895.969300207926-8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207915-8895.969300207915-8895.969300207915-8895.969300207920-8895.969300207920-8895.969300207920-8895.969300207933ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 1.3e-15 1.0e+02 -16995.855824396451 -16995.855824396451 0 -16995.855824396443-16995.855824396443-16995.855824396429-16995.855824396440-16995.855824396433-16995.855824396447-16995.855824396458-16995.855824396447-16995.855824396458-16995.855824396458-16995.855824396451-16995.855824396447-16995.855824396462-16995.855824396454-16995.855824396458-16995.855824396458-16995.855824396447-16995.855824396458-16995.855824396447-16995.855824396451-16995.855824396447-16995.855824396454-16995.855824396458-16995.855824396451ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 1.5e-15 1.0e+02 -27028.459891878771 -27028.459891878854 0 -27028.459891878891-27028.459891878883-27028.459891878840-27028.459891878832-27028.459891878869-27028.459891878854-27028.459891878814-27028.459891878854-27028.459891878814-27028.459891878894-27028.459891878880-27028.459891878876-27028.459891878814-27028.459891878862-27028.459891878814-27028.459891878814-27028.459891878854-27028.459891878869-27028.459891878851-27028.459891878887-27028.459891878883-27028.459891878825-27028.459891878865-27028.459891878814ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 2.0e-15 1.0e+02 -14723.104398983784 -14723.104398983767 0 -14723.104398983767-14723.104398983751-14723.104398983760-14723.104398983760-14723.104398983756-14723.104398983742-14723.104398983769-14723.104398983742-14723.104398983769-14723.104398983760-14723.104398983771-14723.104398983785-14723.104398983776-14723.104398983769-14723.104398983769-14723.104398983769-14723.104398983742-14723.104398983771-14723.104398983738-14723.104398983753-14723.104398983740-14723.104398983780-14723.104398983778-14723.104398983765ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 1.7e-15 1.0e+02 -2936.319637163677 -2936.3196371636818 0 -2936.319637163685-2936.319637163678-2936.319637163679-2936.319637163679-2936.319637163679-2936.319637163683-2936.319637163684-2936.319637163683-2936.319637163684-2936.319637163682-2936.319637163679-2936.319637163680-2936.319637163679-2936.319637163684-2936.319637163684-2936.319637163684-2936.319637163683-2936.319637163687-2936.319637163680-2936.319637163677-2936.319637163683-2936.319637163678-2936.319637163679-2936.319637163680ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 3.2e-15 1.0e+02 -15779.783125021524 -15779.783125021466 0 -15779.783125021484-15779.783125021468-15779.783125021466-15779.783125021484-15779.783125021448-15779.783125021449-15779.783125021464-15779.783125021449-15779.783125021464-15779.783125021480-15779.783125021457-15779.783125021469-15779.783125021433-15779.783125021477-15779.783125021464-15779.783125021464-15779.783125021449-15779.783125021469-15779.783125021488-15779.783125021466-15779.783125021517-15779.783125021508-15779.783125021473-15779.783125021484ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 1.7e-15 1.0e+02 -4682.991529519688 -4682.9915295196824 0 -4682.991529519686-4682.991529519682-4682.991529519691-4682.991529519687-4682.991529519688-4682.991529519679-4682.991529519681-4682.991529519679-4682.991529519681-4682.991529519684-4682.991529519676-4682.991529519681-4682.991529519683-4682.991529519682-4682.991529519681-4682.991529519681-4682.991529519679-4682.991529519680-4682.991529519687-4682.991529519683-4682.991529519683-4682.991529519674-4682.991529519681-4682.991529519685ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 2.3e-15 1.0e+02 -21819.776384259414 -21819.776384259429 0 -21819.776384259378-21819.776384259410-21819.776384259436-21819.776384259392-21819.776384259425-21819.776384259429-21819.776384259461-21819.776384259429-21819.776384259461-21819.776384259465-21819.776384259458-21819.776384259436-21819.776384259421-21819.776384259410-21819.776384259461-21819.776384259461-21819.776384259429-21819.776384259399-21819.776384259432-21819.776384259414-21819.776384259396-21819.776384259414-21819.776384259450-21819.776384259447ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 2.5e-15 1.0e+02 -4438.882360361475 -4438.882360361491 0 -4438.882360361493-4438.882360361493-4438.882360361502-4438.882360361498-4438.882360361495-4438.882360361487-4438.882360361491-4438.882360361487-4438.882360361491-4438.882360361484-4438.882360361496-4438.882360361496-4438.882360361489-4438.882360361487-4438.882360361491-4438.882360361491-4438.882360361487-4438.882360361488-4438.882360361493-4438.882360361493-4438.882360361498-4438.882360361493-4438.882360361487-4438.882360361492ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 2.6e-15 1.0e+02 -398.093297681921 -398.09329768192202 0 -398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681922-398.093297681922-398.093297681922-398.093297681922ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 3.6e-15 1.0e+02 -6310.230407621436 -6310.2304076214268 0 -6310.230407621425-6310.230407621433-6310.230407621435-6310.230407621440-6310.230407621446-6310.230407621418-6310.230407621426-6310.230407621418-6310.230407621426-6310.230407621427-6310.230407621432-6310.230407621425-6310.230407621437-6310.230407621440-6310.230407621426-6310.230407621426-6310.230407621418-6310.230407621420-6310.230407621450-6310.230407621439-6310.230407621422-6310.230407621429-6310.230407621441-6310.230407621429ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 1.3e-15 1.0e+02 -758.665287388325 -758.66528738832801 0 -758.665287388328-758.665287388329-758.665287388329-758.665287388328-758.665287388329-758.665287388329-758.665287388328-758.665287388329-758.665287388328-758.665287388328-758.665287388329-758.665287388327-758.665287388327-758.665287388328-758.665287388328-758.665287388328-758.665287388329-758.665287388328-758.665287388328-758.665287388328-758.665287388328-758.665287388329-758.665287388329-758.665287388328ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 2.5e-15 1.0e+02 -2401.120959563841 -2401.1209595638511 0 -2401.120959563847-2401.120959563857-2401.120959563847-2401.120959563854-2401.120959563851-2401.120959563852-2401.120959563849-2401.120959563852-2401.120959563849-2401.120959563847-2401.120959563850-2401.120959563851-2401.120959563851-2401.120959563847-2401.120959563849-2401.120959563849-2401.120959563852-2401.120959563850-2401.120959563850-2401.120959563855-2401.120959563855-2401.120959563853-2401.120959563851-2401.120959563852ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 3.5e-15 1.0e+02 -289.360567005378 -289.36056700537898 0 -289.360567005379-289.360567005380-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005378-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 2.4e-15 1.0e+02 -10038.122558654788 -10038.122558654826 0 -10038.122558654826-10038.122558654828-10038.122558654819-10038.122558654821-10038.122558654833-10038.122558654821-10038.122558654830-10038.122558654821-10038.122558654830-10038.122558654828-10038.122558654830-10038.122558654826-10038.122558654821-10038.122558654832-10038.122558654830-10038.122558654830-10038.122558654821-10038.122558654817-10038.122558654824-10038.122558654830-10038.122558654824-10038.122558654826-10038.122558654821-10038.122558654850ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 1.8e-15 1.0e+02 -6019.814831869649 -6019.8148318696658 0 -6019.814831869672-6019.814831869663-6019.814831869658-6019.814831869676-6019.814831869665-6019.814831869659-6019.814831869673-6019.814831869659-6019.814831869673-6019.814831869657-6019.814831869660-6019.814831869677-6019.814831869659-6019.814831869660-6019.814831869673-6019.814831869673-6019.814831869659-6019.814831869673-6019.814831869657-6019.814831869670-6019.814831869669-6019.814831869666-6019.814831869662-6019.814831869668ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 2.9e-15 1.0e+02 -3129.388218546485 -3129.3882185464922 0 -3129.388218546495-3129.388218546495-3129.388218546499-3129.388218546500-3129.388218546498-3129.388218546492-3129.388218546483-3129.388218546492-3129.388218546483-3129.388218546487-3129.388218546495-3129.388218546491-3129.388218546495-3129.388218546493-3129.388218546483-3129.388218546483-3129.388218546492-3129.388218546485-3129.388218546493-3129.388218546494-3129.388218546496-3129.388218546487-3129.388218546491-3129.388218546496ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 2.2e-15 1.0e+02 -14795.474901677364 -14795.474901677389 0 -14795.474901677389-14795.474901677397-14795.474901677371-14795.474901677389-14795.474901677408-14795.474901677419-14795.474901677373-14795.474901677419-14795.474901677373-14795.474901677382-14795.474901677393-14795.474901677384-14795.474901677391-14795.474901677382-14795.474901677373-14795.474901677373-14795.474901677419-14795.474901677368-14795.474901677375-14795.474901677397-14795.474901677397-14795.474901677360-14795.474901677422-14795.474901677406ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 2.4e-15 1.0e+02 -11229.649115708382 -11229.649115708387 0 -11229.649115708382-11229.649115708376-11229.649115708367-11229.649115708376-11229.649115708386-11229.649115708376-11229.649115708389-11229.649115708376-11229.649115708389-11229.649115708398-11229.649115708400-11229.649115708396-11229.649115708391-11229.649115708406-11229.649115708389-11229.649115708389-11229.649115708376-11229.649115708387-11229.649115708415-11229.649115708382-11229.649115708384-11229.649115708409-11229.649115708386-11229.649115708407ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 5.2e-15 1.0e+02 -4206.714144398905 -4206.7141443988876 0 -4206.714144398877-4206.714144398902-4206.714144398896-4206.714144398889-4206.714144398888-4206.714144398898-4206.714144398868-4206.714144398898-4206.714144398868-4206.714144398867-4206.714144398883-4206.714144398889-4206.714144398890-4206.714144398874-4206.714144398868-4206.714144398868-4206.714144398898-4206.714144398869-4206.714144398892-4206.714144398880-4206.714144398909-4206.714144398882-4206.714144398882-4206.714144398889ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 2.3e-15 1.0e+02 -6614.277191170443 -6614.2771911704331 0 -6614.277191170436-6614.277191170438-6614.277191170432-6614.277191170419-6614.277191170429-6614.277191170420-6614.277191170444-6614.277191170420-6614.277191170444-6614.277191170429-6614.277191170437-6614.277191170435-6614.277191170439-6614.277191170426-6614.277191170444-6614.277191170444-6614.277191170420-6614.277191170433-6614.277191170418-6614.277191170439-6614.277191170430-6614.277191170425-6614.277191170439-6614.277191170427ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 2.4e-15 1.0e+02 -24362.665311390039 -24362.665311389985 0 -24362.665311389959-24362.665311390014-24362.665311389967-24362.665311390039-24362.665311390043-24362.665311389970-24362.665311389985-24362.665311389970-24362.665311389985-24362.665311389996-24362.665311390003-24362.665311389952-24362.665311389970-24362.665311390003-24362.665311389985-24362.665311389985-24362.665311389970-24362.665311389974-24362.665311389992-24362.665311390014-24362.665311389999-24362.665311389963-24362.665311390032-24362.665311389992ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 3.5e-15 1.0e+02 -849.069869775765 -849.069869775764 0 -849.069869775765-849.069869775764-849.069869775764-849.069869775766-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775765-849.069869775765-849.069869775764-849.069869775766-849.069869775765-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775767-849.069869775764-849.069869775766-849.069869775763ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 4.2e-15 1.0e+02 -18964.980392422782 -18964.98039242268 0 -18964.980392422713-18964.980392422720-18964.980392422724-18964.980392422716-18964.980392422760-18964.980392422680-18964.980392422654-18964.980392422680-18964.980392422654-18964.980392422651-18964.980392422705-18964.980392422680-18964.980392422673-18964.980392422647-18964.980392422654-18964.980392422654-18964.980392422680-18964.980392422658-18964.980392422709-18964.980392422709-18964.980392422691-18964.980392422716-18964.980392422727-18964.980392422684ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 3.4e-15 1.0e+02 -12943.673231341332 -12943.673231341236 0 -12943.673231341279-12943.673231341234-12943.673231341227-12943.673231341243-12943.673231341232-12943.673231341207-12943.673231341236-12943.673231341207-12943.673231341236-12943.673231341238-12943.673231341279-12943.673231341230-12943.673231341267-12943.673231341261-12943.673231341236-12943.673231341236-12943.673231341207-12943.673231341238-12943.673231341236-12943.673231341249-12943.673231341243-12943.673231341241-12943.673231341258-12943.673231341232ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 5.0e-15 1.0e+02 -25598.130377186080 -25598.130377186128 0 -25598.130377186109-25598.130377186124-25598.130377186149-25598.130377186088-25598.130377186102-25598.130377186128-25598.130377186208-25598.130377186128-25598.130377186208-25598.130377186000-25598.130377186197-25598.130377186135-25598.130377186102-25598.130377186077-25598.130377186208-25598.130377186208-25598.130377186128-25598.130377186113-25598.130377186091-25598.130377186069-25598.130377186106-25598.130377186146-25598.130377186113-25598.130377186182ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 2.2e-15 1.0e+02 -941.660675122609 -941.66067512260804 0 -941.660675122607-941.660675122608-941.660675122607-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122609-941.660675122609-941.660675122609-941.660675122610-941.660675122607-941.660675122608-941.660675122608-941.660675122608-941.660675122606-941.660675122607-941.660675122609-941.660675122608-941.660675122610-941.660675122608-941.660675122609ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 3.9e-15 1.0e+02 -15283.018032218348 -15283.018032218448 0 -15283.018032218464-15283.018032218437-15283.018032218450-15283.018032218451-15283.018032218439-15283.018032218411-15283.018032218459-15283.018032218411-15283.018032218459-15283.018032218388-15283.018032218461-15283.018032218473-15283.018032218402-15283.018032218426-15283.018032218459-15283.018032218459-15283.018032218411-15283.018032218417-15283.018032218462-15283.018032218448-15283.018032218442-15283.018032218424-15283.018032218450-15283.018032218430ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 3.9e-15 1.0e+02 -5307.534782330825 -5307.5347823308366 0 -5307.534782330840-5307.534782330837-5307.534782330831-5307.534782330837-5307.534782330835-5307.534782330816-5307.534782330837-5307.534782330816-5307.534782330837-5307.534782330834-5307.534782330840-5307.534782330838-5307.534782330841-5307.534782330834-5307.534782330837-5307.534782330837-5307.534782330816-5307.534782330841-5307.534782330818-5307.534782330831-5307.534782330820-5307.534782330838-5307.534782330845-5307.534782330838ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 5.3e-15 1.0e+02 -3333.557345854181 -3333.5573458541812 0 -3333.557345854199-3333.557345854185-3333.557345854191-3333.557345854189-3333.557345854183-3333.557345854181-3333.557345854176-3333.557345854181-3333.557345854176-3333.557345854188-3333.557345854180-3333.557345854179-3333.557345854182-3333.557345854187-3333.557345854176-3333.557345854176-3333.557345854181-3333.557345854185-3333.557345854184-3333.557345854193-3333.557345854184-3333.557345854174-3333.557345854178-3333.557345854177ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 3.3e-15 1.0e+02 -13395.794054369167 -13395.794054369177 0 -13395.794054369173-13395.794054369177-13395.794054369186-13395.794054369169-13395.794054369204-13395.794054369173-13395.794054369175-13395.794054369173-13395.794054369175-13395.794054369182-13395.794054369167-13395.794054369191-13395.794054369193-13395.794054369191-13395.794054369175-13395.794054369175-13395.794054369173-13395.794054369220-13395.794054369193-13395.794054369198-13395.794054369208-13395.794054369178-13395.794054369182-13395.794054369171ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 1.2e-15 1.0e+02 -1699.535304184783 -1699.5353041847841 0 -1699.535304184786-1699.535304184783-1699.535304184782-1699.535304184786-1699.535304184785-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184785-1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184783-1699.535304184784-1699.535304184783-1699.535304184784-1699.535304184785ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 3.2e-15 1.0e+02 -3536.662607697585 -3536.6626076975808 0 -3536.662607697586-3536.662607697592-3536.662607697582-3536.662607697578-3536.662607697577-3536.662607697579-3536.662607697581-3536.662607697579-3536.662607697581-3536.662607697577-3536.662607697581-3536.662607697582-3536.662607697581-3536.662607697573-3536.662607697581-3536.662607697581-3536.662607697579-3536.662607697583-3536.662607697583-3536.662607697584-3536.662607697582-3536.662607697588-3536.662607697577-3536.662607697581ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.799871796427 -37.799871796426999 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.758721798835 -37.758721798836 0 -37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.801438870459 -37.801438870459002 0 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.517790822114 -23.517790822115 0 -23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.437623684262 -23.437623684262 0 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.499999999830 -0.49999999982999999 0 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.399307796698 -1.3993077966980001 0 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.336212351224 -1.3362123512240001 0 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.416270865184 -1.4162708651839999 0 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 0.0e+00 1.0e+03 -1.408879880895 -1.408879880907 0 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 8.0e-15 1.0e+02 -19601.624766751498 -19601.624766751076 0 -19601.624766751087-19601.624766751094-19601.624766751007-19601.624766751098-19601.624766750978-19601.624766751076-19601.624766750971-19601.624766751076-19601.624766750971-19601.624766751054-19601.624766751233-19601.624766751072-19601.624766751047-19601.624766751083-19601.624766750971-19601.624766750971-19601.624766751076-19601.624766751185-19601.624766751102-19601.624766751142-19601.624766751076-19601.624766751094-19601.624766751080-19601.624766751032ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9518066199 -15.951806619899999 0 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 0.0e+00 1.0e+02 -15.951806619855 -15.951806619855001 0 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9897774741 -15.9897774741 0 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 5.1e-15 1.0e+02 -25598.253318868672 -25598.253318868781 0 -25598.253318868836-25598.253318868832-25598.253318868829-25598.253318868781-25598.253318868803-25598.253318868767-25598.253318868752-25598.253318868767-25598.253318868752-25598.253318868869-25598.253318868785-25598.253318868912-25598.253318868763-25598.253318868781-25598.253318868752-25598.253318868752-25598.253318868767-25598.253318868836-25598.253318868763-25598.253318868792-25598.253318868748-25598.253318868785-25598.253318868792-25598.253318868810ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.356859139125 -0.356859139125 0 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.146531730136 -0.14653173013599999 0 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.348633649362 -0.34863364936199998 0 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.038182392054 -0.038182392054000001 0 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.847630187388 -2.8476301873879999 0 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -526.292493965897 -526.29249396589796 0 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.841058209720 -2.8410582097199999 0 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 2.9e-13 2.4e+00 -24.243036046113001 -24.243036046113001 0 -24.243036046113-24.243036046114-24.243036046110-24.243036046109-24.243036046111-24.243036046114-24.243036046113-24.243036046114-24.243036046113-24.243036046110-24.243036046112-24.243036046111-24.243036046113-24.243036046112-24.243036046113-24.243036046113-24.243036046114-24.243036046106-24.243036046117-24.243036046113-24.243036046113-24.243036046109-24.243036046115-24.243036046115ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.838751324071 -2.8387513240710001 0 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 0.0e+00 1.0e+02 8.063992740899 8.0639927408989998 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 0.0e+00 1.0e+08 109583.1142107928 109583.1142107928 0 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 3.1e-10 1.3e+06 3762956.0625764877 3762956.0622076523 0 3762956.06244799543762956.06266636633762956.06262745993762956.06197826283762956.06157003533762956.06199649673762956.06275376263762956.06199649673762956.06275376263762956.06310083763762956.06147209793762956.06274471853762956.06205354723762956.06154621813762956.06275376263762956.06275376263762956.06199649673762956.06182456723762956.06213133693762956.06192341263762956.06336520473762956.06220765233762956.06246700653762956.0623299927ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 1.5e-08 6.6e-05 -2.8616551247 -2.8616551246999999 1 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616550815-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 0.0e+00 1.0e+02 -0.1875976021 -0.18759760210000001 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 0.0e+00 1.0e+02 -525.7615443522 -525.76154435219996 0 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.642908568791 -37.642908568791 0 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-libxc/He_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.344281337758 -1.3442813377580001 0 -1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758 -1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758ATOM/regtest-libxc/He_4.inp
ATOM/regtest-pseudo/C-HF-q4-semi.inp 56 1.0e-06 1.3e-08 7.8e+01 7.4532330859 7.4532330545000001 0 7.45323300337.45323298007.45323313667.45323304467.45323295847.45323303207.45323305457.45323303207.45323305457.45323305777.45323311287.45323304197.45323305557.45323308767.45323305457.45323305457.45323303207.45323304737.45323308377.45323308557.45323310367.45323301017.45323300897.4532330729ATOM/regtest-pseudo/C-HF-q4-semi.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 1.1e-08 9.3e+01 7.4541227593 7.4541227679000004 0 7.45412281177.45412275497.45412272187.45412277337.45412281137.45412283547.45412274957.45412283547.45412274957.45412272507.45412284777.45412274497.45412276367.45412277677.45412274957.45412274957.45412283547.45412276797.45412273197.45412277877.45412276407.45412277947.45412273757.4541228067ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp 56 1.0e-06 1.0e-08 9.7e+01 7.3738760034 7.3738759892000001 0 7.37387600807.37387598927.37387597567.37387593117.37387601837.37387597287.37387599187.37387597287.37387599187.37387604367.37387596567.37387599967.37387600667.37387599537.37387599187.37387599187.37387597287.37387602647.37387591747.37387593657.37387601267.37387594717.37387592007.3738759131ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num.inp 56 1.0e-06 1.1e-08 8.7e+01 7.3738759652 7.3738759439999999 0 7.37387592247.37387590477.37387594507.37387594757.37387597537.37387592047.37387594407.37387592047.37387594407.37387597467.37387592847.37387600717.37387601087.37387595807.37387594407.37387594407.37387588507.37387590237.37387590417.37387595097.37387592707.37387594587.37387587437.3738760285ATOM/regtest-pseudo/C-rsPBE-q4-num.inp
ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp 56 1.0e-06 1.5e-08 6.9e+01 7.3738759429 7.3738759719999996 0 7.37387598557.37387589047.37387598817.37387586457.37387600077.37387597207.37387600967.37387597207.37387600967.37387601457.37387597147.37387590607.37387603637.37387598137.37387600967.37387600967.37387597207.37387606397.37387595447.37387596047.37387592487.37387595387.37387598407.3738759342ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.747721651890 -37.747721651889997 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.728835366125 -37.728835366124997 0 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 0.0e+00 1.0e+02 -13.923782735900 -13.9237827359 0 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.3609456653620002 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_grb2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.3609456653620002 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb2.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.841350380260 -6.8413503802599998 0 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.886838336582 -6.8868383365819996 0 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 3.2e-04 1.6e+01 21.5230740778 21.523557944099998 0 21.522359661321.523095199721.521757690521.525102918521.524594037421.528080665921.523557944121.528080665921.523557944121.522467974821.521653481821.526227583721.523294274021.522071687521.523557944121.523557944121.528080665921.522273020221.521150338321.521801487421.522969589721.524475971121.521799389721.5303772035ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 2.1e-05 2.4e+00 1463.2383432490 1463.2292214689001 0 1463.22621393001463.23162658091463.22856508511463.22237517251463.22345066091463.22922146891463.22734674641463.22922146891463.22734674641463.25934754131463.25950405741463.23429962251463.25404373941463.23725604161463.22734674641463.22734674641463.22922146891463.21749149561463.22909259831463.25165147521463.23463590971463.25051476261463.24832010671463.2349160443ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 1.6e-07 2.5e+00 2.5428630897 2.5428631568000002 0 2.54286299662.54286335522.54286322702.54286308292.54286312872.54286294642.54286337492.54286294642.54286337492.54286315682.54286296482.54286302652.54286345592.54286334292.54286337492.54286337492.54286294642.54286275782.54286333142.54286310142.54286296502.54286334112.54286342772.5428631647ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/Li_NLCC.inp 61 1.0e-12 0.0e+00 1.0e+02 0.5527955347 0.55279553469999998 0 0.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.5527955347ATOM/regtest-pseudo/Li_NLCC.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 1.0e-09 9.9e+02 30.4819187720 30.481918798399999 0 30.481918807930.481918790130.481918782330.481918773330.481918784330.481918801530.481918821130.481918801530.481918821130.481918806630.481918807730.481918797530.481918796830.481918774530.481918821130.481918821130.481918801530.481918789630.481918785430.481918787030.481918767730.481918798430.481918784330.4819188037ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 9.1e-08 1.1e+01 2038.8603433324 2038.8603396031999 0 2038.86033960322038.86032379452038.86022432202038.86026232962038.86024871382038.86034460062038.86015363512038.86034460062038.86015363512038.86045328472038.86047921342038.86024083242038.86024854332038.86038815162038.86015363512038.86015363512038.86034460062038.86029093032038.86051514562038.86035189992038.86030228882038.86034770502038.86042958032038.8603759717ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 4.3e-10 1.2e+06 0.9385713054E-01 0.093857165320000005 0 0.9385716534E-010.9385716535E-010.9385716534E-010.9385716528E-010.9385716529E-010.9385716533E-010.9385716531E-010.9385716533E-010.9385716531E-010.9385716536E-010.9385716532E-010.9385716532E-010.9385716530E-010.9385716532E-010.9385716531E-010.9385716531E-010.9385716533E-010.9385716532E-010.9385716533E-010.9385716530E-010.9385716530E-010.9385716532E-010.9385716534E-010.9385716529E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 0.0e+00 1.0e+02 -14.882766372379 -14.882766372377001 0 -14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.352864657647 -5.3528646576470003 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.363886120380 -5.3638861203820003 0 -5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-debug/ch2o_t01.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677481899998 0 0.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+00DFTB/regtest-debug/ch2o_t01.inp
DFTB/regtest-debug/ch2o_t02.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677481899998 0 0.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+00DFTB/regtest-debug/ch2o_t02.inp
DFTB/regtest-debug/ch2o_t03.inp 86 1.0e-12 0.0e+00 1.0e+02 0.755534217819E+00 0.75553421781899999 0 0.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+00DFTB/regtest-debug/ch2o_t03.inp
DFTB/regtest-debug/ch2o_t04.inp 86 1.0e-12 0.0e+00 1.0e+02 0.718756134707E+00 0.71875613470699995 0 0.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+00DFTB/regtest-debug/ch2o_t04.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.82072731467941 -5.8207273146794103 0 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467940-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82159061359821 -5.8215906135982003 0 -5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.81281420275335 -5.8128142027533496 0 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275334DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 1.4e-14 2.1e+00 -0.71042952969308004 -0.71042952969308004 0 -0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 3.0e-13 2.0e+00 -131.08636939008761 -131.08636939008778 0 -131.08636939008787-131.08636939008775-131.08636939008775-131.08636939008781-131.08636939008778-131.08636939008781-131.08636939008778-131.08636939008761-131.08636939008767-131.08636939008767-131.08636939008767-131.08636939008767-131.08636939008764-131.08636939008781-131.08636939008778-131.08636939008778-131.08636939008761-131.08636939008778-131.08636939008781-131.08636939004842-131.08636939008781-131.08636939008781-131.08636939008775-131.08636939008775DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 3.3e-13 1.2e+00 -131.07999691054360 -131.07999691054357 0 -131.07999691054366-131.07999691054357-131.07999691054360-131.07999691054357-131.07999691054357-131.07999691054349-131.07999691054360-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054360-131.07999691054360-131.07999691054357-131.07999691054360-131.07999691054351-131.07999691049991-131.07999691054360-131.07999691054363-131.07999691054357-131.07999691054354DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 9.0e-14 8.9e-14 1.0e+00 -131.07520911566399 -131.07520911566399 0 -131.07520911566397-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566405-131.07520911566402-131.07520911566397-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566402-131.07520911566397-131.07520911566397-131.07520911566399-131.07520911566402-131.07520911566402-131.07520911565231-131.07520911566402-131.07520911566408-131.07520911566402-131.07520911566402DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 2.0e-13 1.0e-13 2.0e+00 -131.07520911521166 -131.07520911521175 0 -131.07520911521178-131.07520911521172-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521178-131.07520911521169-131.07520911521166-131.07520911521169-131.07520911521175-131.07520911521169-131.07520911521175-131.07520911521175-131.07520911521178-131.07520911521178-131.07520911521169-131.07520911521175-131.07520911521169-131.07520911519856-131.07520911521178-131.07520911521178-131.07520911521175-131.07520911521181DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 3.0e-13 2.0e+00 -131.08636939008761 -131.08636939008778 0 -131.08636939008787-131.08636939008775-131.08636939008775-131.08636939008781-131.08636939008778-131.08636939008781-131.08636939008778-131.08636939008761-131.08636939008767-131.08636939008767-131.08636939008767-131.08636939008767-131.08636939008764-131.08636939008781-131.08636939008778-131.08636939008778-131.08636939008761-131.08636939008778-131.08636939008781-131.08636939004842-131.08636939008781-131.08636939008781-131.08636939008775-131.08636939008775DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 2.2e-15 1.0e+00 -4.86560729572791 -4.8656072957279104 0 -4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.83731808711857 -4.8373180871185699 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 8.8e-16 1.0e+01 -10.063582034753917 -10.06358203475393 0 -10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475392DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc-2/base1.inp 1 5.0e-12 4.5e-12 1.1e+00 -4.08611632954554 -4.0861163295455496 0 -4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632956398-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554DFTB/regtest-scc-2/base1.inp
DFTB/regtest-scc-2/base2.inp 1 5.0e-12 4.5e-12 1.1e+00 -4.08611630192434 -4.0861163019243403 0 -4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630194278-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434DFTB/regtest-scc-2/base2.inp
DFTB/regtest-scc-2/base3.inp 1 5.0e-12 4.7e-12 1.1e+00 -4.08519715577319 -4.0851971557731899 0 -4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715579253-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319DFTB/regtest-scc-2/base3.inp
DFTB/regtest-scc-2/str1.inp 1 5.0e-12 4.5e-12 1.1e+00 -4.08612900850098 -4.08612900850098 0 -4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900851935-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098DFTB/regtest-scc-2/str1.inp
DFTB/regtest-scc-2/str2.inp 1 5.0e-12 4.6e-12 1.1e+00 -32.67544573650541 -32.675445736505402 0 -32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650539-32.67544573650539-32.67544573650540-32.67544573650540-32.67544573650541-32.67544573650540-32.67544573650541-32.67544573650541-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573665658-32.67544573650540-32.67544573650539-32.67544573650540-32.67544573650540DFTB/regtest-scc-2/str2.inp
DFTB/regtest-scc-2/str3.inp 1 5.0e-12 4.7e-12 1.1e+00 -4.08521550626912 -4.0852155062691198 0 -4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626913-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550628841-4.08521550626912-4.08521550626913-4.08521550626912-4.08521550626912DFTB/regtest-scc-2/str3.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.0e+00 1.0e+00 0.23499952945092 0.23499952945092001 0 0.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.23499952945092DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 1.5e-14 3.3e+03 -3.91584441338064 -3.9158444133806101 0 -3.91584441338065-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338067-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 1.4e-15 1.0e+00 -13.76936383448730 -13.76936383448731 0 -13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 6.5e-16 7.0e+00 -13.76786043591555 -13.76786043591555 0 -13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.76250962732554 -5.7625096273255396 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.75087368892706 -5.7508736889270704 0 -5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75463060809440 -5.7546306080944003 0 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 1.7e-14 1.7e+00 -5.75087369849484 -5.7508736984948801 0 -5.75087369849488-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849487-5.75087369849488-5.75087369849487-5.75087369849485-5.75087369849485-5.75087369849485-5.75087369849485-5.75087369849491-5.75087369849483-5.75087369849488-5.75087369849488-5.75087369849489-5.75087369849489-5.75087369849489-5.75087369849483-5.75087369849484-5.75087369849478-5.75087369849489-5.75087369849487DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 6.9e-15 6.0e+00 -5.75463063389089 -5.7546306338909803 0 -5.75463063389099-5.75463063389099-5.75463063389101-5.75463063389094-5.75463063389094-5.75463063389095-5.75463063389102-5.75463063389098-5.75463063389099-5.75463063389098-5.75463063389095-5.75463063389096-5.75463063389098-5.75463063389102-5.75463063389102-5.75463063389102-5.75463063389096-5.75463063389096-5.75463063389097-5.75463063389100-5.75463063389099-5.75463063389100-5.75463063389100-5.75463063389098DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 5.2e-15 2.0e+00 -5.7581776065727297 -5.7581776065727199 0 -5.75817760657273-5.75817760657273-5.75817760657272-5.75817760657273-5.75817760657271-5.75817760657272-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657273-5.75817760657273-5.75817760657273-5.75817760657271-5.75817760657272-5.75817760657270-5.75817760657270-5.75817760657269-5.75817760657272-5.75817760657271-5.75817760657272-5.75817760657274-5.75817760657272-5.75817760657273-5.75817760657271DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 5.4e-15 1.0e+00 -5.60300975790435 -5.6030097579043598 0 -5.60300975790436-5.60300975790437-5.60300975790437-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790433-5.60300975790433-5.60300975790433-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790437-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790437DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.74238713882779 -5.7423871388277901 0 -5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882779DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.71482283252281 -5.7148228325228096 0 -5.71482283252282-5.71482283252282-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.72519022607777 -5.7251902260777801 0 -5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607779-5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607778DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391751536 -5.7508739175153698 0 -5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 2.1e-15 1.0e+00 -5.04980895105760 -5.0498089510576003 0 -5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75463073188988 -5.7546307318898799 0 -5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188987DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 4.0e-09 2.8e-09 1.4e+00 -130.55701170331295 -130.55701160134805 0 -130.55701160134805-130.55701160134802-130.55701160134805-130.55701160134799-130.55701160134802-130.55701160134808-130.55701160134805-130.55701160134765-130.55701160134768-130.55701160134771-130.55701160134765-130.55701160134771-130.55701160134765-130.55701160134805-130.55701160134805-130.55701160134805-130.55701160134768-130.55701160134805-130.55701160134805-130.55701123571845-130.55701160134811-130.55701160134805-130.55701160134802-130.55701160134811DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 1.1e-09 2.8e+00 -130.54671457542995 -130.54671457543 0 -130.54671457543006-130.54671457543000-130.54671457543006-130.54671457543006-130.54671457543003-130.54671457543006-130.54671457542997-130.54671457542992-130.54671457542992-130.54671457542983-130.54671457542995-130.54671457542989-130.54671457542989-130.54671457543003-130.54671457542997-130.54671457542997-130.54671457542997-130.54671457543003-130.54671457543000-130.54671471705538-130.54671457543006-130.54671457542997-130.54671457543000-130.54671457543000DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 6.7e-09 1.5e+00 -130.53135429262704 -130.53135445145833 0 -130.53135445145836-130.53135445145827-130.53135445145827-130.53135445145833-130.53135445145821-130.53135445145836-130.53135445145833-130.53135445145824-130.53135445145830-130.53135445145836-130.53135445145838-130.53135445145830-130.53135445145841-130.53135445145830-130.53135445145833-130.53135445145833-130.53135445145830-130.53135445145833-130.53135445145833-130.53135358189826-130.53135445145830-130.53135445145841-130.53135445145833-130.53135445145821DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 3.0e-09 2.8e-09 1.1e+00 -130.55701202522684 -130.55701202522695 0 -130.55701202522701-130.55701202522692-130.55701202522698-130.55701202522701-130.55701202522695-130.55701202522698-130.55701202522695-130.55701202522681-130.55701202522684-130.55701202522681-130.55701202522678-130.55701202522673-130.55701202522678-130.55701202522698-130.55701202522695-130.55701202522695-130.55701202522681-130.55701202522698-130.55701202522701-130.55701165959789-130.55701202522695-130.55701202522698-130.55701202522698-130.55701202522698DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 4.0e-09 2.8e-09 1.4e+00 -130.55701170331295 -130.55701160134805 0 -130.55701160134805-130.55701160134802-130.55701160134805-130.55701160134799-130.55701160134802-130.55701160134808-130.55701160134805-130.55701160134765-130.55701160134768-130.55701160134771-130.55701160134765-130.55701160134771-130.55701160134765-130.55701160134802-130.55701160134805-130.55701160134805-130.55701160134768-130.55701160134805-130.55701160134805-130.55701123571845-130.55701160134811-130.55701160134805-130.55701160134805-130.55701160134811DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 2.4e-09 1.7e+00 -131.25337238175840 -131.25337252595801 0 -131.25337252595799-131.25337252595796-131.25337252595801-131.25337252595801-131.25337252595824-131.25337252595804-131.25337252595799-131.25337252595807-131.25337252595793-131.25337252595807-131.25337252595799-131.25337252595813-131.25337252595827-131.25337252595818-131.25337252595799-131.25337252595799-131.25337252595793-131.25337252595801-131.25337252595813-131.25337221642152-131.25337252595813-131.25337252595818-131.25337252595807-131.25337252595804DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 2.0e-08 1.2e-08 1.6e+00 -131.26536755467674 -131.26536755467669 0 -131.26536755467671-131.26536755467671-131.26536755467671-131.26536755467669-131.26536755467666-131.26536755467674-131.26536755467669-131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467666-131.26536755467663-131.26536755467666-131.26536755467671-131.26536755467669-131.26536755467669-131.26536755467666-131.26536755467669-131.26536755467666-131.26536595552918-131.26536755467671-131.26536755467671-131.26536755467671-131.26536755467671DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 3.4e-10 1.2e+01 -130.77763673429416 -130.77763634728421 0 -130.77763634728419-130.77763634728421-130.77763634728424-130.77763634728416-130.77763634728419-130.77763634728424-130.77763634728427-130.77763634728407-130.77763634728407-130.77763634728410-130.77763634728410-130.77763634728407-130.77763634728404-130.77763634728421-130.77763634728427-130.77763634728427-130.77763634728407-130.77763634728424-130.77763634728424-130.77763639117921-130.77763634728424-130.77763634728419-130.77763634728424-130.77763634728421DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 2.0e-08 1.1e-08 1.8e+00 -131.68099550861825 -131.68099550861831 0 -131.68099550861825-131.68099550861831-131.68099550861834-131.68099550861831-131.68099550861837-131.68099550861831-131.68099550861834-131.68099550861817-131.68099550861822-131.68099550861820-131.68099550861817-131.68099550861822-131.68099550861831-131.68099550861828-131.68099550861834-131.68099550861834-131.68099550861828-131.68099550861828-131.68099550861834-131.68099400474227-131.68099550861822-131.68099550861828-131.68099550861831-131.68099550861831DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 2.0e-08 1.1e-08 1.7e+00 -131.33465894123017 -131.3346589412302 0 -131.33465894123020-131.33465894123023-131.33465894123017-131.33465894123017-131.33465894123020-131.33465894123029-131.33465894123020-131.33465894123017-131.33465894123006-131.33465894123009-131.33465894123017-131.33465894123003-131.33465894123006-131.33465894123017-131.33465894123020-131.33465894123020-131.33465894123015-131.33465894123015-131.33465894123023-131.33465743861427-131.33465894123029-131.33465894123020-131.33465894123026-131.33465894123023DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 3.7e-09 1.1e+00 -130.41378146312945 -130.41378131485655 0 -130.41378131485661-130.41378131485655-130.41378131485661-130.41378131485649-130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485678-130.41378131485681-130.41378131485675-130.41378131485672-130.41378131485675-130.41378131485675-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485675-130.41378131485655-130.41378131485655-130.41378179858535-130.41378131485655-130.41378131485646-130.41378131485655-130.41378131485649DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 5.0e-09 4.9e-09 1.0e+00 -130.55609410509899 -130.55609411129305 0 -130.55609411129305-130.55609411129302-130.55609411129302-130.55609411129299-130.55609411129305-130.55609411129308-130.55609411129305-130.55609411129331-130.55609411129319-130.55609411129308-130.55609411129316-130.55609411129305-130.55609411129305-130.55609411129308-130.55609411129305-130.55609411129305-130.55609411129311-130.55609411129302-130.55609411129302-130.55609346905001-130.55609411129305-130.55609411129299-130.55609411129305-130.55609411129305DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 3.7e-09 1.1e+00 -130.41378146312945 -130.41378131485655 0 -130.41378131485661-130.41378131485655-130.41378131485661-130.41378131485649-130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485678-130.41378131485681-130.41378131485675-130.41378131485672-130.41378131485675-130.41378131485675-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485675-130.41378131485655-130.41378131485655-130.41378179858535-130.41378131485655-130.41378131485646-130.41378131485655-130.41378131485649DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 3.7e-09 1.1e+00 -130.75835628011220 -130.75835613183929 0 -130.75835613183935-130.75835613183929-130.75835613183935-130.75835613183924-130.75835613183924-130.75835613183929-130.75835613183929-130.75835613183952-130.75835613183955-130.75835613183949-130.75835613183946-130.75835613183949-130.75835613183949-130.75835613183929-130.75835613183929-130.75835613183929-130.75835613183949-130.75835613183929-130.75835613183929-130.75835661556806-130.75835613183929-130.75835613183921-130.75835613183929-130.75835613183924DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 6.9e-10 4.4e+00 -130.76542980403056 -130.76542984866683 0 -130.76542984866683-130.76542984866680-130.76542984866683-130.76542984866683-130.76542984866680-130.76542984866680-130.76542984866686-130.76542984866680-130.76542984866674-130.76542984866680-130.76542984866686-130.76542984866683-130.76542984866680-130.76542984866683-130.76542984866686-130.76542984866686-130.76542984866683-130.76542984866683-130.76542984866688-130.76542975902663-130.76542984866686-130.76542984866680-130.76542984866683-130.76542984866680DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.06522754234820 -4.0652275423482003 0 -4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.220195379991299 0 -12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.220195379991299 0 -12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 8.7e-16 1.0e+00 -12.22963138587384 -12.229631385873841 0 -12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587383DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 3.3e-09 1.5e+00 -130.43511524831297 -130.43511524968503 0 -130.43511524968500-130.43511524968505-130.43511524968508-130.43511524968500-130.43511524968505-130.43511524968508-130.43511524968503-130.43511524968486-130.43511524968483-130.43511524968491-130.43511524968491-130.43511524968486-130.43511524968491-130.43511524968503-130.43511524968503-130.43511524968503-130.43511524968477-130.43511524968503-130.43511524968505-130.43511482119339-130.43511524968505-130.43511524968503-130.43511524968500-130.43511524968505DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.06552855730937 -4.0655285573093698 0 -4.06552855730937-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730936-4.06552855730937-4.06552855730936-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730938DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 1.9e-14 2.1e+00 -5.75878702495205 -5.7587870249520901 0 -5.75878702495209-5.75878702495212-5.75878702495212-5.75878702495211-5.75878702495210-5.75878702495208-5.75878702495210-5.75878702495207-5.75878702495206-5.75878702495207-5.75878702495207-5.75878702495207-5.75878702495213-5.75878702495202-5.75878702495210-5.75878702495210-5.75878702495211-5.75878702495210-5.75878702495210-5.75878702495204-5.75878702495204-5.75878702495198-5.75878702495209-5.75878702495207DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng.inp
FE/regtest-1/Solv_alch_chng_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_dist.inp
FE/regtest-1/Solv_alch_chng_simpl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_simpl.inp
FE/regtest-2/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.732003926645E+01 -7.3200392664500002 0 -0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01FE/regtest-2/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.729721409708E+01 -7.2972140970800004 0 -0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01FE/regtest-3/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.714137181196E+01 -7.14137181196 0 -0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01FE/regtest-3/Solv_alch_chng_res.inp
Fist/regtest-1-1/Si_1000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170183162315E+03 -170.183162315 0 -0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03Fist/regtest-1-1/Si_1000.inp
Fist/regtest-1-1/argon.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-1/argon.inp
Fist/regtest-1-1/argon_muc-r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.419092358902E+00 -0.41909235890199997 0 -0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00Fist/regtest-1-1/argon_muc-r.inp
Fist/regtest-1-1/argon_muc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417066334171E+00 -0.41706633417099997 0 -0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00Fist/regtest-1-1/argon_muc.inp
Fist/regtest-1-1/argon_npt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.205974024480E+00 -0.20597402447999999 0 -0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00Fist/regtest-1-1/argon_npt.inp
Fist/regtest-1-1/argon_wildcard.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.209634929499E+00 -0.20963492949900001 0 -0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00Fist/regtest-1-1/argon_wildcard.inp
Fist/regtest-1-1/gmax.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.108299222629E+01 -1.08299222629 0 -0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01Fist/regtest-1-1/gmax.inp
Fist/regtest-1-1/pot_bend.inp 2 1.0e-14 0.0e+00 1.0e+00 0.639901811696E-02 0.0063990181169600001 0 0.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-02Fist/regtest-1-1/pot_bend.inp
Fist/regtest-1-1/pot_bond.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183201063777E-01 0.018320106377699999 0 0.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-01Fist/regtest-1-1/pot_bond.inp
Fist/regtest-1-1/pot_input.inp 2 1.0e-14 0.0e+00 1.0e+00 0.427871243040E-01 0.042787124304000002 0 0.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-01Fist/regtest-1-1/pot_input.inp
Fist/regtest-1-1/pot_onfo.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo.inp
Fist/regtest-1-1/pot_onfo_elec.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo_elec.inp
Fist/regtest-1-1/pot_tor.inp 2 1.0e-14 0.0e+00 1.0e+00 0.118778830725E-01 0.0118778830725 0 0.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-01Fist/regtest-1-1/pot_tor.inp
Fist/regtest-1-1/pot_ub.inp 2 1.0e-14 0.0e+00 1.0e+00 0.0029592597340700002 0.0029592597340700002 0 0.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-02Fist/regtest-1-1/pot_ub.inp
Fist/regtest-1-1/water_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-1-1/water_1.inp
Fist/regtest-1-1/water_1_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.280676726224E-02 0.0028067672622400001 0 0.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-02Fist/regtest-1-1/water_1_res_1.inp
Fist/regtest-1-1/water_1_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.906352439916E-02 0.0090635243991600001 0 0.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-02Fist/regtest-1-1/water_1_res_2.inp
Fist/regtest-1-1/water_1_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.801094550498E-02 0.0080109455049800007 0 0.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-02Fist/regtest-1-1/water_1_res_3.inp
Fist/regtest-1-1/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.268336530288E-02 0.0026833653028800002 0 0.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-02Fist/regtest-1-1/water_2.inp
Fist/regtest-1-1/water_2_rescaleF.inp 2 1.0e-14 0.0e+00 1.0e+00 0.938701018854E+00 0.93870101885400004 0 0.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+00Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 7.5e-12 4.0e+00 0.400621469680E+03 400.62146967799998 0 0.400621469678E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469679E+030.400621469678E+030.400621469679E+030.400621469678E+030.400621469678E+030.400621469678E+030.400621469678E+030.400621469678E+030.400621469678E+030.400621469678E+030.400621469678E+030.400621469681E+030.400621469678E+030.400621469679E+030.400621469675E+030.400621469679E+030.400621469678E+030.400621469678E+030.400621469678E+03Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 7.6e-12 3.9e+00 0.393987889378E+03 393.987889376 0 0.393987889376E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889377E+030.393987889376E+030.393987889377E+030.393987889376E+030.393987889376E+030.393987889376E+030.393987889376E+030.393987889376E+030.393987889376E+030.393987889376E+030.393987889376E+030.393987889379E+030.393987889376E+030.393987889377E+030.393987889373E+030.393987889377E+030.393987889376E+030.393987889376E+030.393987889376E+03Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.0e+00 1.0e+00 0.046591311736799999 0.046591311736799999 0 0.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-01Fist/regtest-1-2/butane.inp
Fist/regtest-1-2/deca_ala.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala.inp
Fist/regtest-1-2/deca_ala2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.03614456435 -1.03614456435 0 -0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01Fist/regtest-1-2/deca_ala2.inp
Fist/regtest-1-2/deca_ala2_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0113891018700001 -1.0113891018700001 0 -0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01Fist/regtest-1-2/deca_ala2_xyz.inp
Fist/regtest-1-2/deca_ala2_xyz_pdb.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0263837188 -1.0263837188 0 -0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01Fist/regtest-1-2/deca_ala2_xyz_pdb.inp
Fist/regtest-1-2/deca_ala3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala3.inp
Fist/regtest-1-2/deca_ala4.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113936 -1.04188113936 0 -0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01Fist/regtest-1-2/deca_ala4.inp
Fist/regtest-1-2/deca_ala5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.96264611636700004 -0.96264611636700004 0 -0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00Fist/regtest-1-2/deca_ala5.inp
Fist/regtest-1-2/deca_ala_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.15279914286599999 0.15279914286599999 0 0.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+00Fist/regtest-1-2/deca_ala_intern.inp
Fist/regtest-1-2/deca_ala_reftraj.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala_reftraj.inp
Fist/regtest-1-2/deca_ala_reftraj2.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113933 -1.04188113933 0 -0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01Fist/regtest-1-2/deca_ala_reftraj2.inp
Fist/regtest-1-2/deca_ala_reftraj3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0415155385499999 -1.0415155385499999 0 -0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 8.8e-10 1.1e+00 0.0030019318123999999 0.0030019318123999999 0 0.300193181240E-020.300193181224E-020.300193181224E-020.300193181224E-020.300193181224E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181504E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.793833783008E+01 -7.93833783008 0 -0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01Fist/regtest-1-2/h2po4.inp
Fist/regtest-1-2/multi_frag.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag.inp
Fist/regtest-1-2/multi_frag_check.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag_check.inp
Fist/regtest-1-2/multi_psf.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.379512460146E+01 -3.79512460146 0 -0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01Fist/regtest-1-2/multi_psf.inp
Fist/regtest-1-2/water32_hbonds_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110790662421E+01 -1.10790662421 0 -0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01Fist/regtest-1-2/water32_hbonds_2.inp
Fist/regtest-1-2/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.247694666375E-02 0.0024769466637500001 0 0.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-02Fist/regtest-1-2/water_3.inp
Fist/regtest-1-2/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-1-2/water_3_dist.inp
Fist/regtest-1-2/water_3_g3x3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146091283588E-03 -0.000146091283588 0 -0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 2.6e-12 1.1e+00 0.757996144597E-04 7.5799614459800001e-05 0 0.757996144598E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144596E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144596E-040.757996144599E-040.757996144598E-040.757996144599E-04Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.326709021725E-02 0.0032670902172499999 0 0.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-02Fist/regtest-1-2/water_intern.inp
Fist/regtest-1-3/1atom_multipole.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000000342644949 3.4264494900000001e-07 0 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.0e+00 3.0e+03 0.016349647995117 0.016349647995117001 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0277253995 -0.027725399500000001 0 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0322667243 -0.032266724300000001 0 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000237442973528 0.000237442973528 0 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.610881161775E+00 -0.61088116177499996 0 -0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00Fist/regtest-1-3/h2o-32-g3x3-mult.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp 11 1.0e-14 1.6e-15 1.0e+00 -1.244734914782993 -1.2447349147829929 0 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782991-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 1.4e-14 1.5e+00 -1.2447346538555231 -1.2447346538555191 0 -1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855535-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp 11 2.0e-13 1.3e-13 1.6e+00 -1.2459294877174329 -1.245929487717476 0 -1.245929487717476-1.245929487717476-1.245929487717476-1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717490-1.245929487717433-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717490-1.245929487717490-1.245929487717490-1.245929487717433-1.245929487717490-1.245929487717433-1.245929487717319-1.245929487717433-1.245929487717476-1.245929487717490-1.245929487717490Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp
Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp 11 1.0e-14 4.7e-15 1.0e+00 -0.425959838400946 -0.42595983840094598 0 -0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400944-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.023163612537030 -1.02316361253703 0 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 5.9e-15 3.0e+00 -1.023163702783028 -1.023163702783028 0 -1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783031-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp 11 2.0e-12 5.8e-13 3.5e+00 -1.084720514104845 -1.0847205141050149 0 -1.084720514105015-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514104731-1.084720514104959-1.084720514104788-1.084720514105072-1.084720514105072-1.084720514105129-1.084720514105129-1.084720514105243-1.084720514104959-1.084720514104959-1.084720514104959-1.084720514104788-1.084720514104959-1.084720514104731-1.084720514105641-1.084720514104731-1.084720514105015-1.084720514104959-1.084720514104959Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.448601140084368 -0.44860114008436802 0 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 7.9e-14 1.0e+00 -0.44554830102055099 -0.44554830102056903 0 -0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020535-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 2.2e-15 1.0e+00 -0.448621623307337 -0.44862162330733701 0 -0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 5.8e-16 1.0e+00 -15.287642442896628 -15.287642442896628 0 -15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 4.0e-16 1.0e+00 6.596674009793624 6.5966740097936256 0 6.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936236.5966740097936266.5966740097936266.5966740097936266.596674009793626Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 1.5e-15 1.0e+00 2.733060249900690 2.73306024990069 0 2.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006942.7330602499006902.7330602499006902.7330602499006902.733060249900690Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 3.1e-15 1.0e+00 -15.287641646632421 -15.287641646632423 0 -15.287641646632423-15.287641646632427-15.287641646632421-15.287641646632419-15.287641646632419-15.287641646632403-15.287641646632421-15.287641646632435-15.287641646632437-15.287641646632451-15.287641646632446-15.287641646632450-15.287641646632451-15.287641646632421-15.287641646632423-15.287641646632423-15.287641646632435-15.287641646632403-15.287641646632403-15.287641646632471-15.287641646632423-15.287641646632423-15.287641646632421-15.287641646632423Fist/regtest-1-3/multipole_charge_check.inp
Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075070707584016 -0.075070707584016003 0 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/regtest-1-3/multipole_charge_dipole.inp
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075069611498002 -0.075069611498001995 0 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010818588952921 -0.010818588952921 0 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002019442612467 -0.0020194426124670001 0 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001005395772078 -0.0010053957720779999 0 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 2.0e-14 8.8e-15 2.0e+00 0.11389003560341 0.11389003560341 0 0.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.113890035603410Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-4/argon_atprop.inp
Fist/regtest-1-4/deca_ala_avg2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.04640393141 -1.04640393141 0 -0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01Fist/regtest-1-4/deca_ala_avg2.inp
Fist/regtest-1-4/deca_ala_noavg.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-4/deca_ala_noavg.inp
Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp 42 1.0e-02 4.3e-04 2.3e+01 0.0000000140 1.3963000000000001e-08 0 0.0000000139670.0000000139570.0000000139570.0000000139570.0000000139570.0000000139630.0000000139630.0000000139610.0000000139590.0000000139590.0000000139610.0000000139610.0000000139570.0000000139630.0000000139630.0000000139630.0000000139610.0000000139630.0000000139630.0000000139690.0000000139630.0000000139650.0000000139630.000000013963Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 1.1e-03 5.3e+00 3.6300000000000001e-08 3.6255999999999997e-08 0 0.0000000362540.0000000362580.0000000362580.0000000362580.0000000362580.0000000362530.0000000362560.0000000362510.0000000362560.0000000362560.0000000362560.0000000362560.0000000362520.0000000362560.0000000362560.0000000362560.0000000362510.0000000362560.0000000362530.0000000362150.0000000362530.0000000362530.0000000362560.000000036256Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 5.6e-04 7.1e+00 5.1399999999999997e-08 5.1375000000000002e-08 0 0.0000000513660.0000000513770.0000000513770.0000000513770.0000000513770.0000000513850.0000000513750.0000000513830.0000000513750.0000000513750.0000000513750.0000000513750.0000000513810.0000000513750.0000000513750.0000000513750.0000000513830.0000000513750.0000000513850.0000000514040.0000000513850.0000000513750.0000000513750.000000051375Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 2.0e-03 5.8e-04 3.5e+00 0.000000001737 1.738e-09 0 0.0000000017370.0000000017380.0000000017380.0000000017380.0000000017380.0000000017370.0000000017380.0000000017370.0000000017380.0000000017380.0000000017380.0000000017380.0000000017390.0000000017380.0000000017380.0000000017380.0000000017370.0000000017380.0000000017370.0000000017370.0000000017370.0000000017380.0000000017380.000000001738Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 4.4e-14 2.0e+00 0.045112539846754 0.045112539846754 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467560.0451125398467540.0451125398467540.0451125398467540.045112539846754Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 6.6e-14 1.4e+00 0.045112873818485999 0.045112873818485999 0 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184890.0451128738184860.0451128738184860.0451128738184860.045112873818486Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp 11 4.0e-13 1.1e-13 3.6e+00 -2.0682219291060728 -2.068221929106187 0 -2.068221929106244-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106016-2.068221929106130-2.068221929106130-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106016-2.068221929106414-2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106187Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 1.1e-03 5.3e+00 0.0000000326 3.2580999999999999e-08 0 0.0000000325840.0000000325940.0000000325940.0000000325940.0000000325940.0000000325760.0000000325810.0000000325740.0000000325800.0000000325800.0000000325790.0000000325790.0000000325790.0000000325810.0000000325810.0000000325810.0000000325740.0000000325810.0000000325760.0000000325440.0000000325760.0000000325780.0000000325810.000000032581Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 2.6e-15 1.0e+00 -0.386352316921446 -0.386352316921446 0 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446Fist/regtest-1-4/multipole_dipole.dbg_f.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp 11 1.0e-14 2.6e-15 1.0e+00 -0.386351982869722 -0.386351982869722 0 -0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 1.1e-13 5.4e+00 -0.38754686934573401 -0.38754686934576199 0 -0.387546869345762-0.387546869345762-0.387546869345762-0.387546869345762-0.387546869345762-0.387546869345726-0.387546869345776-0.387546869345734-0.387546869345762-0.387546869345762-0.387546869345748-0.387546869345748-0.387546869345769-0.387546869345776-0.387546869345776-0.387546869345776-0.387546869345734-0.387546869345776-0.387546869345726-0.387546869345805-0.387546869345726-0.387546869345762-0.387546869345776-0.387546869345776Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 1.2e-03 8.2e+02 0.0000000107 1.0656e-08 0 0.0000000106560.0000000106520.0000000106520.0000000106520.0000000106520.0000000106550.0000000106560.0000000106550.0000000106570.0000000106570.0000000106580.0000000106580.0000000106550.0000000106560.0000000106560.0000000106560.0000000106550.0000000106560.0000000106550.0000000106690.0000000106550.0000000106560.0000000106560.000000010656Fist/regtest-1-4/multipole_dipole.dbg_st.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 1.0e-15 1.0e+00 -0.964925621204285 -0.96492562120428504 0 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp 11 4.0e-14 1.0e-15 4.0e+00 -0.964925621217121 -0.964925621217121 0 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 6.6e-13 1.5e+00 -1.0264752856214729 -1.026475285621643 0 -1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621473-1.026475285621643-1.026475285621473-1.026475285621643-1.026475285621643-1.026475285621586-1.026475285621643-1.026475285621757-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621473-1.026475285621643-1.026475285621473-1.026475285620961-1.026475285621473-1.026475285621586-1.026475285621643-1.026475285621643Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 5.7e-04 1.2e+01 5.7900000000000002e-08 5.7906999999999997e-08 0 0.0000000579030.0000000579060.0000000579060.0000000579060.0000000579060.0000000579120.0000000579070.0000000579120.0000000579080.0000000579080.0000000579070.0000000579070.0000000579110.0000000579070.0000000579070.0000000579070.0000000579120.0000000579070.0000000579120.0000000579400.0000000579120.0000000579070.0000000579070.000000057907Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
Fist/regtest-1-4/water_atprop_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375664704477E-02 0.0037566470447699999 0 0.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-02Fist/regtest-1-4/water_atprop_ewald.inp
Fist/regtest-1-4/water_atprop_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 0.375555760821E-02 0.0037555576082099998 0 0.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-02Fist/regtest-1-4/water_atprop_pme.inp
Fist/regtest-1-4/water_atprop_spme.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-1-4/water_atprop_spme.inp
Fist/regtest-1-4/water_charge_array.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643674836100002 -0.00039643674836100002 0 -0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_array.inp
Fist/regtest-1-4/water_charge_array_ewald.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.396497432806E-03 -0.00039649743280699998 0 -0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_array_ewald.inp
Fist/regtest-1-4/water_charge_array_pme.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_array_pme.inp
Fist/regtest-1-4/water_charge_no_array.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643674836100002 -0.00039643674836100002 0 -0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039649743280699998 -0.00039649743280699998 0 -0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_no_array_ewald.inp
Fist/regtest-1-4/water_charge_no_array_pme.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_no_array_pme.inp
Fist/regtest-10/2gly_mtd_dprmsd.inp 2 7.0e-12 7.0e-12 1.0e+00 -0.287254064957E+00 -0.28725406495700001 0 -0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064955E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00Fist/regtest-10/2gly_mtd_dprmsd.inp
Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp 2 2.0e-11 1.0e-11 1.9e+00 -0.286918916536E+00 -0.28691891653599999 0 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916539E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp
Fist/regtest-10/2gly_mtd_rprmsd.inp 2 5.0e-11 2.5e-11 2.0e+00 -0.283975150003 -0.283975150003 0 -0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975149996E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00Fist/regtest-10/2gly_mtd_rprmsd.inp
Fist/regtest-10/ar3_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.189300330270E-03 -0.00018930033027000001 0 -0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03Fist/regtest-10/ar3_angvel_zero_000.inp
Fist/regtest-10/ar3_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281894421237E-03 -0.00028189442123700002 0 -0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03Fist/regtest-10/ar3_angvel_zero_001.inp
Fist/regtest-10/ar3_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.187969911467E-03 -0.00018796991146700001 0 -0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03Fist/regtest-10/ar3_angvel_zero_002.inp
Fist/regtest-10/c60_meta_lagr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146982914564E+02 -14.6982914564 0 -0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02Fist/regtest-10/c60_meta_lagr.inp
Fist/regtest-10/c60_pl_pl_angl1_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148068455776E+02 -14.806845577600001 0 -0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02Fist/regtest-10/c60_pl_pl_angl1_restr.inp
Fist/regtest-10/c60_pl_pl_angl2_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.147676373113E+02 -14.7676373113 0 -0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02Fist/regtest-10/c60_pl_pl_angl2_restr.inp
Fist/regtest-10/nh3-meta-0.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-10/nh3-meta-0.inp
Fist/regtest-10/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.239548069118E-01 0.023954806911799999 0 0.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-01Fist/regtest-10/nh3-meta-1.inp
Fist/regtest-10/nh3-meta-2.inp 2 2.0e-10 3.3e-11 6.2e+00 0.0064611945330999999 0.0064611945329400003 0 0.646119453291E-020.646119453293E-020.646119453293E-020.646119453293E-020.646119453293E-020.646119453310E-020.646119453294E-020.646119453315E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453300E-020.646119453294E-020.646119453310E-020.646119453308E-020.646119453310E-020.646119453294E-020.646119453294E-020.646119453297E-02Fist/regtest-10/nh3-meta-2.inp
Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 3.9e-12 2.1e+00 0.256487807803E-02 0.00256487807803 0 0.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-02Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 6.5e-12 1.5e+00 0.015294452581499999 0.015294452581399999 0 0.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-01Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 0.419276310080E-02 0.0041927631007999998 0 0.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-02Fist/regtest-10/water_2_angvel_zero_000.inp
Fist/regtest-10/water_2_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 0.434526284501E-02 0.0043452628450100002 0 0.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-02Fist/regtest-10/water_2_angvel_zero_001.inp
Fist/regtest-10/water_2_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 0.654998307196E-03 0.00065499830719600003 0 0.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-03Fist/regtest-10/water_2_angvel_zero_002.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609208076083E+00 -0.60920807608299998 0 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.532133592588E+00 -0.53213359258799997 0 -0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.500113893497E+00 -0.50011389349699997 0 -0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.509272888286E+00 -0.50927288828600004 0 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.458244617541E+00 -0.45824461754099999 0 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448996689945E+00 -0.44899668994500003 0 -0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.492823650978E+00 -0.49282365097800002 0 -0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.495791635301E+00 -0.49579163530100001 0 -0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.494111874054E+00 -0.49411187405399998 0 -0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484511068410E+00 -0.48451106841000002 0 -0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.470407397710E+00 -0.47040739771000001 0 -0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp
Fist/regtest-12/H2O-constr_1_ext.inp 2 1.0e-11 4.6e-12 2.2e+00 -0.215250233163E-04 -2.15250233163e-05 0 -0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04Fist/regtest-12/H2O-constr_1_ext.inp
Fist/regtest-12/H2O-fixd-rest-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113616767819E-02 0.00113616767819 0 0.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-02Fist/regtest-12/H2O-fixd-rest-2.inp
Fist/regtest-12/H2O-fixd-rest.inp 2 1.0e-14 0.0e+00 1.0e+00 0.270339895452E-02 0.00270339895452 0 0.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-02Fist/regtest-12/H2O-fixd-rest.inp
Fist/regtest-12/H2O-restraint_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1.inp
Fist/regtest-12/H2O-restraint_1_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1_ext.inp
Fist/regtest-12/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.549027732099E-02 0.0054902773209900002 0 0.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-02Fist/regtest-12/H2O-restraint_2.inp
Fist/regtest-12/H2OFe-5_75-3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.468442186412E+01 -4.6844218641199999 0 -0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01Fist/regtest-12/H2OFe-5_75-3.inp
Fist/regtest-12/H2OFe-5_75-4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-4.inp
Fist/regtest-12/H2OFe-5_75-5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-5.inp
Fist/regtest-12/H2OFe-5_75-6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484120270229E+01 -4.8412027022900004 0 -0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01Fist/regtest-12/H2OFe-5_75-6.inp
Fist/regtest-12/H2OFe-5_75-7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.506501402353E+01 -5.0650140235299999 0 -0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 0.0e+00 1.0e+00 -4.9278652447 -4.9278652447000004 0 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 1.8e-07 1.1e+03 -0.1961397953 -0.1961397933 0 -0.1961397935-0.1961397832-0.1961397856-0.1961397939-0.1961397818-0.1961398081-0.1961397814-0.1961398021-0.1961397985-0.1961397933-0.1961398282-0.1961398126-0.1961398044-0.1961397926-0.1961397745-0.1961397754-0.1961397759-0.1961397732-0.1961397869-0.1961398039-0.1961397921-0.1961398022-0.1961397937-0.1961397891Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.6e-05 4.9e+00 -0.19517552769999999 -0.19517554940000001 0 -0.1951755478-0.1951755508-0.1951723664-0.1951755505-0.1951755525-0.1951725584-0.1951755679-0.1951726307-0.1951755437-0.1951755470-0.1951729430-0.1951725389-0.1951728530-0.1951724321-0.1951755645-0.1951755646-0.1951755644-0.1951755665-0.1951755517-0.1951755656-0.1951755494-0.1951724353-0.1951755495-0.1951755522Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1617110873 0.1617110873 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.163326996014E-02 0.00163326996014 0 0.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-02Fist/regtest-12/bonded-1.inp
Fist/regtest-12/bonded-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.321706670827E+00 -0.321706670827 0 -0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00Fist/regtest-12/bonded-2.inp
Fist/regtest-12/bonded-3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.168535489010E-02 0.0016853548901 0 0.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-02Fist/regtest-12/bonded-3.inp
Fist/regtest-12/ch4legendre.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000337730329915 0.000337730329915 0 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 1.1e-10 7.6e+00 0.0044422066059699996 0.0044422066059699996 0 0.444220660597E-020.444220660599E-020.444220660599E-020.444220660599E-020.444220660599E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660644E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-02Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.582242994901E+00 -0.58224299490099996 0 -0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00Fist/regtest-12/interface.inp
Fist/regtest-12/mfi.inp 2 1.0e-14 0.0e+00 1.0e+00 0.433855168086E+00 0.433855168086 0 0.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+00Fist/regtest-12/mfi.inp
Fist/regtest-12/mfi_geo.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1229559807 0.12295598069999999 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0119785072 0.0119785072 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0000039863 3.9863000000000003e-06 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448911308961E+00 -0.44891130896100001 0 -0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00Fist/regtest-12/nh3_4x6_ext.inp
Fist/regtest-12/nh3_4x6_fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614486476805E+00 -0.61448647680500001 0 -0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00Fist/regtest-12/nh3_4x6_fixd.inp
Fist/regtest-12/nh3_fixd_x.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.551955955308E+00 -0.55195595530800001 0 -0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00Fist/regtest-12/nh3_fixd_x.inp
Fist/regtest-12/nh3_fixd_xy.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558215902527E+00 -0.55821590252700004 0 -0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00Fist/regtest-12/nh3_fixd_xy.inp
Fist/regtest-12/nh3_fixd_y.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.546765909699E+00 -0.54676590969899996 0 -0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00Fist/regtest-12/nh3_fixd_y.inp
Fist/regtest-12/nh3_fixd_z.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558873806830E+00 -0.55887380682999999 0 -0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00Fist/regtest-12/nh3_fixd_z.inp
Fist/regtest-12/nh3_r4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448319509376E+00 -0.44831950937600001 0 -0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 3.2e-09 1.3e+00 -1.68009364663 -1.6800936466 0 -0.168009364820E+01-0.168009365195E+01-0.168009365195E+01-0.168009365195E+01-0.168009365195E+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364715E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 3.3e-09 2.4e+00 -1.68087079556 -1.6808707952299999 0 -0.168087079778E+01-0.168087080078E+01-0.168087080078E+01-0.168087080078E+01-0.168087080078E+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079556E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.138093943980071 -0.13809394398007099 0 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 2.8e-16 1.0e+00 3.217393655177664 3.2173936551776641 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776633.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 3.4e-16 1.0e+00 2.580760859555949 2.5807608595559488 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559482.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.153983716098E-01 -0.0153983716098 0 -0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01Fist/regtest-12/water32_hbonds_3.inp
Fist/regtest-12/water32_hbonds_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.306067373566E-01 -0.030606737356600001 0 -0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01Fist/regtest-12/water32_hbonds_4.inp
Fist/regtest-12/water_3_dist_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-12/water_3_dist_2.inp
Fist/regtest-12/water_3_dist_2_restr.inp 2 3.0e-12 1.4e-12 2.1e+00 0.705966204146E-03 0.00070596620414499999 0 0.705966204145E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204145E-03Fist/regtest-12/water_3_dist_2_restr.inp
Fist/regtest-12/water_3_dist_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.125671951245E-02 0.0012567195124500001 0 0.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-02Fist/regtest-12/water_3_dist_3.inp
Fist/regtest-12/water_3_dist_inter.inp 2 6.0e-12 0.0e+00 6.0e+02 0.313590831335E-02 0.0031359083133500002 0 0.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-02Fist/regtest-12/water_3_dist_inter.inp
Fist/regtest-12/water_3_dist_inter2.inp 2 1.0e-11 6.6e-12 1.5e+00 -0.00015041643107799999 -0.00015041643107799999 0 -0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.0e+00 1.0e+00 0.237036295788E-02 0.0023703629578800001 0 0.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-02Fist/regtest-12/water_3_dist_mix.inp
Fist/regtest-12/water_3_dist_startC.inp 2 7.0e-12 6.9e-12 1.0e+00 -0.145189973904E-03 -0.00014518997390299999 0 -0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.385661810330E-02 0.0038566181033000001 0 0.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-02Fist/regtest-12/water_3_g3x3_ext.inp
Fist/regtest-12/water_3_g3x3_fxd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.151680542408E-03 -0.00015168054240800001 0 -0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03Fist/regtest-12/water_3_g3x3_fxd.inp
Fist/regtest-12/water_3_rg3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113447756830E-02 0.0011344775683 0 0.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-02Fist/regtest-12/water_3_rg3x3_ext.inp
Fist/regtest-12/water_massive.inp 2 2.0e-09 9.2e-10 2.2e+00 -6.4367113013499999 -6.43671130284 0 -0.643671130135E+01-0.643671130873E+01-0.643671130873E+01-0.643671130873E+01-0.643671130873E+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130702E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.344430914415782 1.344430914415782 0 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.351188670996930 1.3511886709969301 0 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.323317211983553 -0.32331721198355301 0 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.036554090374405 0.036554090374404997 0 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.050504879801888 0.050504879801888003 0 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.176219641248E+02 -17.621964124800002 0 -0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 0.0e+00 1.0e+00 -2.7222286209 -2.7222286209000002 0 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 2.7e-16 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724742-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 6.8e-16 1.0e+00 1.313453412771051 1.313453412771052 0 1.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.3134534127710521.313453412771052Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 2.4e-16 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883562-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 2.4e-16 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883562-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 2.7e-16 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724742-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.0e+00 1.0e+00 0.015367750775911 0.015367750775911 0 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170032262039E+00 -0.17003226203899999 0 -0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00Fist/regtest-14/argon-csvr.inp
Fist/regtest-14/argon-gle.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.178882251343E+00 -0.17888225134300001 0 -0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 1.2e-11 1.7e+00 -0.170320310331E+00 -0.17032031033299999 0 -0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310331E+00-0.170320310333E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00Fist/regtest-14/argon-gle_r.inp
Fist/regtest-14/argon-nose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.169562375558E+00 -0.16956237555799999 0 -0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00Fist/regtest-14/argon-nose.inp
Fist/regtest-14/argon-nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.174623742212E+00 -0.174623742212 0 -0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00Fist/regtest-14/argon-nve.inp
Fist/regtest-14/ignore.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911636536623E-06 -9.11636536623e-07 0 -0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.808816509404E+00 0.80881650940399996 0 0.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+00Fist/regtest-14/lamol.inp
Fist/regtest-14/opbend_test.inp 11 1.0e-14 7.2e-16 1.0e+00 3.691532536434223 3.6915325364342229 0 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342203.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003534941656640 0.00353494165664 0 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 1.0e-15 1.0e+00 17.200199874623529 17.200199874623529 0 17.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462352517.20019987462352917.20019987462352917.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462352917.20019987462352917.20019987462351517.20019987462352517.20019987462352517.20019987462352917.200199874623529Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465672945738E-02 -0.0046567294573800003 0 -0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02Fist/regtest-15/metadyn1.inp
Fist/regtest-15/metadyn2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146726946152E-02 -0.0014672694615199999 0 -0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02Fist/regtest-15/metadyn2.inp
Fist/regtest-15/metadyn3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465541396806E-02 -0.00465541396806 0 -0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02Fist/regtest-15/metadyn3.inp
Fist/regtest-15/metadyn4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.466434098306E-02 -0.00466434098306 0 -0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02Fist/regtest-15/metadyn4.inp
Fist/regtest-15/metadyn5.inp 2 1.0e-14 0.0e+00 1.0e+00 0.260815657919E-02 0.0026081565791900001 0 0.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-02Fist/regtest-15/metadyn5.inp
Fist/regtest-15/metadyn6.inp 2 1.0e-11 5.2e-12 1.9e+00 -0.000190599068492 -0.000190599068492 0 -0.190599068492E-03-0.190599068491E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068491E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03Fist/regtest-15/metadyn6.inp
Fist/regtest-15/metadyn7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.339349055640E-03 -0.00033934905564000001 0 -0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03Fist/regtest-15/metadyn7.inp
Fist/regtest-15/metadyn8.inp 2 1.0e-14 0.0e+00 1.0e+00 0.980940093151E-02 0.0098094009315100004 0 0.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-02Fist/regtest-15/metadyn8.inp
Fist/regtest-15/mtd_test0.inp 2 2.0e-10 1.1e-10 1.9e+00 -0.0075284445289499997 -0.0075284445288300002 0 -0.752844452865E-02-0.752844452873E-02-0.752844452849E-02-0.752844452871E-02-0.752844452906E-02-0.752844452884E-02-0.752844452888E-02-0.752844452860E-02-0.752844452884E-02-0.752844452900E-02-0.752844452883E-02-0.752844452849E-02-0.752844452883E-02-0.752844452885E-02-0.752844452856E-02-0.752844452876E-02-0.752844452933E-02-0.752844452886E-02-0.752844452883E-02-0.752844452864E-02-0.752844452963E-02-0.752844452899E-02-0.752844452883E-02-0.752844452859E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 3.0e-10 2.7e+00 -0.0087614863493099999 -0.0087614863501399992 0 -0.876148635006E-02-0.876148635070E-02-0.876148634998E-02-0.876148635129E-02-0.876148635113E-02-0.876148634947E-02-0.876148634952E-02-0.876148634803E-02-0.876148634976E-02-0.876148635028E-02-0.876148635027E-02-0.876148635040E-02-0.876148634960E-02-0.876148635014E-02-0.876148635092E-02-0.876148635042E-02-0.876148634759E-02-0.876148635078E-02-0.876148634830E-02-0.876148634890E-02-0.876148634750E-02-0.876148635014E-02-0.876148635025E-02-0.876148635020E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 4.1e-12 2.5e+00 -0.0098079474489199993 -0.0098079474489100003 0 -0.980794744893E-02-0.980794744889E-02-0.980794744890E-02-0.980794744891E-02-0.980794744890E-02-0.980794744892E-02-0.980794744892E-02-0.980794744893E-02-0.980794744889E-02-0.980794744893E-02-0.980794744891E-02-0.980794744891E-02-0.980794744890E-02-0.980794744892E-02-0.980794744893E-02-0.980794744892E-02-0.980794744894E-02-0.980794744891E-02-0.980794744895E-02-0.980794744892E-02-0.980794744895E-02-0.980794744891E-02-0.980794744888E-02-0.980794744889E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 2.4e-12 4.1e+00 -0.827793953456E-02 -0.0082779395345600002 0 -0.827793953455E-02-0.827793953456E-02-0.827793953457E-02-0.827793953456E-02-0.827793953456E-02-0.827793953458E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953457E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 4.1e-12 2.4e+00 -0.0097527193334199999 -0.0097527193334199999 0 -0.975271933344E-02-0.975271933342E-02-0.975271933343E-02-0.975271933345E-02-0.975271933344E-02-0.975271933340E-02-0.975271933341E-02-0.975271933338E-02-0.975271933342E-02-0.975271933343E-02-0.975271933341E-02-0.975271933341E-02-0.975271933342E-02-0.975271933345E-02-0.975271933342E-02-0.975271933342E-02-0.975271933340E-02-0.975271933341E-02-0.975271933342E-02-0.975271933342E-02-0.975271933341E-02-0.975271933344E-02-0.975271933342E-02-0.975271933343E-02Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT.inp
Fist/regtest-2/H2O-32_NPT_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.597314905695E+00 -0.59731490569500001 0 -0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00Fist/regtest-2/H2O-32_NPT_res_1.inp
Fist/regtest-2/H2O-32_NPT_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.588376552563E+00 -0.58837655256300003 0 -0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00Fist/regtest-2/H2O-32_NPT_res_2.inp
Fist/regtest-2/H2O-32_NPT_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.601709162862E+00 -0.60170916286200005 0 -0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00Fist/regtest-2/H2O-32_NPT_res_3.inp
Fist/regtest-2/H2O-32_NPT_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.617383381810E+00 -0.61738338180999996 0 -0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00Fist/regtest-2/H2O-32_NPT_res_4.inp
Fist/regtest-2/H2O-32_NPT_res_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT_res_5.inp
Fist/regtest-2/H2O-32_PME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-2/H2O-32_PME.inp
Fist/regtest-2/H2O-32_SPME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611545021294E+00 -0.61154502129400001 0 -0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00Fist/regtest-2/H2O-32_SPME.inp
Fist/regtest-2/H2O-32_SPME_avg2.inp 32 1.0e-14 0.0e+00 1.0e+00 -0.605273198468E+00 -0.60527319846799998 0 -0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00Fist/regtest-2/H2O-32_SPME_avg2.inp
Fist/regtest-2/H2O-32_SPME_fixed.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.624623885392E+00 -0.62462388539199998 0 -0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00Fist/regtest-2/H2O-32_SPME_fixed.inp
Fist/regtest-2/H2O-32_SPME_fixed_clv.inp 2 5.0e-12 1.2e-12 4.0e+00 -8.0220274432699995E-05 -8.0220274432600005e-05 0 -0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.452324222648E-02 -0.0045232422264799999 0 -0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.629346529701E+00 -0.62934652970100002 0 -0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
Fist/regtest-2/H2O-32_SPME_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.600749554011E+00 -0.60074955401100005 0 -0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00Fist/regtest-2/H2O-32_SPME_res_1.inp
Fist/regtest-2/H2O-32_SPME_res_2.inp 2 3.0e-12 1.7e-12 1.8e+00 -0.58993480332299997 -0.58993480332299997 0 -0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00Fist/regtest-2/H2O-32_SPME_res_2.inp
Fist/regtest-2/H2O-32_SPME_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.595881653299E+00 -0.595881653299 0 -0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00Fist/regtest-2/H2O-32_SPME_res_3.inp
Fist/regtest-2/H2O-32_SPME_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608953026888E+00 -0.60895302688800002 0 -0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00Fist/regtest-2/H2O-32_SPME_res_4.inp
Fist/regtest-2/H2O-32_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611543935804E+00 -0.61154393580400002 0 -0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 2.6e-03 1.5e+00 1.9802000000000001e-06 1.9782789999999998e-06 0 0.0000019777820.0000019784440.0000019782790.0000019781960.0000019781960.0000019781130.0000019784440.0000019818390.0000019833290.0000019834940.0000019832460.0000019832460.0000019832460.0000019781960.0000019781960.0000019780300.0000019818390.0000019781130.0000019781130.0000019830600.0000019783610.0000019785270.0000019780300.000001978196Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/H2O_cs_intra_debug.inp 82 1.0e-14 0.0e+00 1.0e+00 0.00000157 1.57e-06 0 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157Fist/regtest-2/H2O_cs_intra_debug.inp
Fist/regtest-2/H2O_cs_intra_geo_opt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.917699614533378 -0.91769961453337801 0 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378Fist/regtest-2/H2O_cs_intra_geo_opt.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911029622425E+01 -9.1102962242499999 0 -0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01Fist/regtest-2/nacl_wat.inp
Fist/regtest-2/sod.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod.inp
Fist/regtest-2/sod2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 1.0e-09 9.7e-01 -7.7442661855899999 -7.74426618721 1 -0.774426618559E+01-0.774426618540E+01-0.774426618540E+01-0.774426618540E+01-0.774426618540E+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426617925E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 3.6e-10 2.5e+00 -6.42809999235 -6.4280999946400001 0 -0.642809999235E+01-0.642809999568E+01-0.642809999568E+01-0.642809999568E+01-0.642809999568E+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999595E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 4.6e-06 1.1e+03 -0.3582893449 -0.3565450054 0 -0.3565450054-0.3565462798-0.3565462798-0.3565462798-0.3565462798-0.3565466437-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565466437-0.3565438153-0.3565466437-0.3565450054-0.3565450054-0.3565450054Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.848001875280E+01 -8.4800187527999995 0 -0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01Fist/regtest-3/NaCl-H2O.inp
Fist/regtest-3/NaCl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.754271873807E+02 -75.427187380700005 0 -0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02Fist/regtest-3/NaCl.inp
Fist/regtest-3/ace_ala_nme-ambconn.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300850 -0.11853008499999999 0 -0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1090707150 -0.109070715 0 -0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150Fist/regtest-3/ace_ala_nme-amber.inp
Fist/regtest-3/ace_ala_nme.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300854 -0.1185300854 0 -0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.292077327941E+01 -2.9207732794100001 0 -0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01Fist/regtest-3/agpt.inp
Fist/regtest-3/al2o3-res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281518554272E+03 -281.51855427200002 0 -0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03Fist/regtest-3/al2o3-res.inp
Fist/regtest-3/al2o3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281494799779E+03 -281.494799779 0 -0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03Fist/regtest-3/al2o3.inp
Fist/regtest-3/argon.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0001787063 -0.00017870629999999999 0 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.0e+00 1.0e+00 0.165412608009751 0.16541260800975099 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409714991820E+01 -4.0971499182000004 0 -0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01Fist/regtest-3/cu_eam_1.inp
Fist/regtest-3/cu_eam_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409677836585E+01 -4.0967783658499997 0 -0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01Fist/regtest-3/cu_eam_2.inp
Fist/regtest-3/cu_eam_3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.089118611086518 -0.089118611086518001 0 -0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 3.0e-16 1.0e+00 2.935980450547099 2.935980450547099 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505471002.9359804505470992.9359804505470992.9359804505470992.935980450547099Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 0.008731955712438 0.0087319557124380005 0 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000003641354401 3.6413544010000001e-06 0 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.112600280917E-01 0.0112600280917 0 0.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-01Fist/regtest-3/flibe_nopol.inp
Fist/regtest-3/nh3_4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609069034682E+00 -0.60906903468200002 0 -0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 0.0e+00 3.0e+02 -0.612567635316 -0.612567635316 0 -0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609068776607E+00 -0.60906877660699998 0 -0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00Fist/regtest-3/nh3_dist.inp
Fist/regtest-3/nh3_dist_npt.inp 2 3.0e-12 1.6e-12 1.8e+00 -0.61256754941299996 -0.61256754941299996 0 -0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.0002460043 -14.000246004299999 0 -14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.141634971034E+02 -14.163497103399999 0 -0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02Fist/regtest-3/silicon_cluster_2.inp
Fist/regtest-3/silicon_cluster_3.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5034022524 -14.503402252400001 0 -14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5520435455 -14.5520435455 0 -14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5662767168 -14.566276716799999 0 -14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145636857875E+02 -14.563685787500001 0 -0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02Fist/regtest-3/silicon_cluster_6.inp
Fist/regtest-3/water_2_TS.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0007023080 -0.00070230800000000001 0 -0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0034700359 -0.0034700359000000001 0 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-1.inp
Fist/regtest-4/H2O-2-mul0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-mul0.inp
Fist/regtest-4/H2O-2-multi-pw.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi-pw.inp
Fist/regtest-4/H2O-2-multi.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi.inp
Fist/regtest-4/H2O-2-ovwr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-ovwr.inp
Fist/regtest-4/H2O-32_SPME_fp.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.573500908078E+00 -0.57350090807800003 0 -0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 1.7e-02 1.7e+00 0.00104137484729 0.0010311781176199999 0 0.103117811762E-020.101790434233E-020.101790434233E-020.101790434233E-020.101790434233E-020.104348759338E-020.104902138757E-020.104312613924E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.104902138757E-020.104902138757E-020.104348759338E-020.104902138757E-020.104348759338E-020.103073611572E-020.104312613924E-020.103117811762E-020.103117811762E-020.103117811762E-02Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.0e+00 1.0e+00 0.160734238008E-02 0.0016073423800799999 0 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-02Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.200251478411E-03 0.000200251478411 0 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-03Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 4.3e-12 2.1e+00 0.232271778520E-03 0.00023227177852 0 0.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-03Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 1.3e-12 2.3e+00 0.769155421056E-03 0.00076915542105499999 0 0.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-03Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.188181595734E+00 -0.18818159573400001 0 -0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00Fist/regtest-4/acn.inp
Fist/regtest-4/acn_respa.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.161228239673E+00 -0.16122823967300001 0 -0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00Fist/regtest-4/acn_respa.inp
Fist/regtest-4/cycbut.inp 2 1.0e-14 0.0e+00 1.0e+00 0.146699955633E+00 0.14669995563300001 0 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+00Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.0e+00 1.0e+00 0.334467445119E-01 0.033446744511900002 0 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-01Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 7.0e-12 3.7e-12 1.9e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170861E-030.800426170861E-030.800426170861E-030.800426170861E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 7.0e-12 3.7e-12 1.9e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170861E-030.800426170861E-030.800426170861E-030.800426170861E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 5.4e-11 1.8e+00 0.00081393113312400005 0.00081393113312400005 0 0.813931133124E-030.813931133119E-030.813931133119E-030.813931133119E-030.813931133119E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133168E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-03Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 5.4e-11 1.8e+00 0.813931133125E-03 0.00081393113312500001 0 0.813931133125E-030.813931133120E-030.813931133120E-030.813931133120E-030.813931133120E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133169E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-03Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 4.7e-10 1.7e+00 0.0064638931085700003 0.0064638931085700003 0 0.646389310857E-020.646389310837E-020.646389310837E-020.646389310837E-020.646389310837E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389311161E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-02Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 4.7e-10 1.7e+00 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668072E-020.646562668072E-020.646562668072E-020.646562668072E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668397E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 4.8e-10 1.5e+00 0.0124972876295 0.0124972876295 0 0.124972876295E-010.124972876291E-010.124972876291E-010.124972876291E-010.124972876291E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876355E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-01Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 5.2e-10 1.5e+00 0.0087716206527799993 0.0087716206527799993 0 0.877162065278E-020.877162065248E-020.877162065248E-020.877162065248E-020.877162065248E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065732E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-02Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 2.2e-09 1.8e+00 0.00171895688846 0.00171895688846 0 0.171895688846E-020.171895688834E-020.171895688834E-020.171895688834E-020.171895688834E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895689225E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-02Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 1.4e-10 2.2e+00 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868467E-010.176743868467E-010.176743868467E-010.176743868467E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868494E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-01Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 1.3e-09 2.3e+00 0.0039278397253399997 0.0039278397253399997 0 0.392783972534E-020.392783972500E-020.392783972500E-020.392783972500E-020.392783972500E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783973057E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-02Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.734794690516E-02 -0.0073479469051600001 0 -0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02Fist/regtest-4/gly_amber.inp
Fist/regtest-4/h2o2_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 0.379102174525E-01 0.037910217452499999 0 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-01Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 4.2e-16 7.0e+04 -25.423499443424980 -25.423499443424976 0 -25.423499443424969-25.423499443424966-25.423499443424980-25.423499443424973-25.423499443424973-25.423499443424980-25.423499443424973-25.423499443424976-25.423499443424983-25.423499443424987-25.423499443424983-25.423499443424969-25.423499443424976-25.423499443424976-25.423499443424976-25.423499443424969-25.423499443424976-25.423499443424976-25.423499443424973-25.423499443424980-25.423499443424987-25.423499443424973-25.423499443424980-25.423499443424966Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110975214201E+01 -1.1097521420100001 0 -0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01Fist/regtest-4/loop.inp
Fist/regtest-4/mol_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.785339124023E-02 -0.0078533912402300003 0 -0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02Fist/regtest-4/mol_amber.inp
Fist/regtest-4/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-4/nh3-meta-1.inp
Fist/regtest-4/nh3-meta-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.103662033913E+00 0.103662033913 0 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+00Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.709668226001E-03 0.00070966822600100003 0 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-03Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 1.0e-12 3.8e+00 0.0095586840152099995 0.0095586840152099995 0 0.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401522E-020.955868401521E-02Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.116427166940E-01 0.011642716694000001 0 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-01Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 1.4e-10 5.1e+00 0.014663352649999999 0.014663352650099999 0 0.146633526499E-010.146633526507E-010.146633526507E-010.146633526507E-010.146633526507E-010.146633526496E-010.146633526501E-010.146633526497E-010.146633526521E-010.146633526495E-010.146633526483E-010.146633526491E-010.146633526492E-010.146633526521E-010.146633526501E-010.146633526501E-010.146633526513E-010.146633526501E-010.146633526503E-010.146633526521E-010.146633526518E-010.146633526488E-010.146633526513E-010.146633526491E-01Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0010863072 0.0010863072 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072Fist/regtest-4/nh3-restraint-fixd-2.inp
Fist/regtest-4/nh3-restraint-fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 0.276479131856E-02 0.0027647913185599999 0 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-02Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 0.503664372190E-02 0.0050366437219000002 0 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-02Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637288 -6.3728799999999999e-05 0 -0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288Fist/regtest-4/nh3_bfgs.inp
Fist/regtest-4/nh3_bfgs_r.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637306 -6.3730600000000003e-05 0 -0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306Fist/regtest-4/nh3_bfgs_r.inp
Fist/regtest-4/nh3_wat-restraint-fixd-3.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030813 -0.0061030813000000003 0 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813Fist/regtest-4/nh3_wat-restraint-fixd-3.inp
Fist/regtest-4/nh3_wat-restraint-fixd-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030820 -0.0061030820000000001 0 -0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 0.0e+00 6.0e+02 0.347129306924E-01 0.034712930692400001 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-01Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.0e+00 1.0e+00 0.5616272352 0.56162723520000002 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 4.0e-06 2.5e+02 1503.8296069999999 1503.827894 0 1503.8309701503.8229491503.8284691503.8218461503.8267961503.8327941503.8270031503.8305291503.8267141503.8268881503.8260361503.8301571503.8310751503.8303051503.8306901503.8278941503.8279691503.8302321503.8244491503.8251091503.8258221503.8274751503.8304401503.823443Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 7.6e-09 2.6e+00 1721.1518249999999 1721.15183 0 1721.1518231721.1518401721.1518281721.1518431721.1518341721.1518191721.1518321721.1518251721.1518331721.1518321721.1518341721.1518241721.1518221721.1518251721.1518231721.1518301721.1518301721.1518241721.1518371721.1518361721.1518341721.1518301721.1518251721.151839Fist/regtest-5-vib/N3dye_vib_bfgs2.inp
Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.154489 1434.154489 0 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504999 1720.504999 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.156631 1434.1566310000001 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504985 1720.504985 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.506967 1720.506967 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.0e+00 1.0e+00 0.005710 0.0057099999999999998 0 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 0.0e+00 1.0e+00 -37.593284 -37.593283999999997 0 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/regtest-5-vib/wat_freq_freeze.inp
Fist/regtest-5-vib/wat_freq_norot.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_md_vib_init.inp 70 1.0e-01 1.0e-02 9.8e+00 165.644 165.64377099999999 0 165.643771165.643771165.643771165.643771165.643771167.335749165.643771167.335749165.643771165.643771165.643771165.643771165.643771165.643771165.643771165.643771167.335749165.643771165.643778165.643773165.643778165.643771165.643771165.643771Fist/regtest-5-vib/wat_md_vib_init.inp
Fist/regtest-5/H2O-1-GENPOT-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT-2.inp
Fist/regtest-5/H2O-1-GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT.inp
Fist/regtest-5/H2OFe-5_75.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.464085736111E+01 -4.6408573611100001 0 -0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01Fist/regtest-5/H2OFe-5_75.inp
Fist/regtest-5/I3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.130398739829E+02 13.0398739829 0 0.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+02Fist/regtest-5/I3.inp
Fist/regtest-5/JAC.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-5/JAC.inp
Fist/regtest-5/JAC_gen.inp 2 1.0e-14 0.0e+00 1.0e+00 -125.33168188099999 -125.33168188099999 0 -0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03Fist/regtest-5/JAC_gen.inp
Fist/regtest-5/JAC_us.inp 2 2.0e-11 8.1e-12 2.5e+00 -123.302841454 -123.302841454 0 -0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841453E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 9.1e-12 4.4e+00 0.10945072437 0.10945072437 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724371E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+00Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 1.7e-11 1.7e+00 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385337E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine0.inp
Fist/regtest-5/arginine_crossC.inp 2 3.0e-11 1.7e-11 1.7e+00 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385337E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine_crossC.inp
Fist/regtest-5/argon_GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229954170E+00 -0.21122995417000001 0 -0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00Fist/regtest-5/argon_GENPOT.inp
Fist/regtest-5/argon_GENPOT_fcc-ql.inp 2 1.0e-14 0.0e+00 1.0e+00 0.737253314905E+00 0.73725331490500001 0 0.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+00Fist/regtest-5/argon_GENPOT_fcc-ql.inp
Fist/regtest-5/liquid.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.857747949868E+02 -85.774794986800003 0 -0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02Fist/regtest-5/liquid.inp
Fist/regtest-5/phenobenz.inp 2 1.0e-10 9.1e-12 1.1e+01 0.21873884825500001 0.21873884825699999 0 0.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848259E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+00Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.201482786158E+01 -2.0148278615800002 0 -0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 0.0e+00 1.0e+12 125.767 125.76665800000001 0 125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 0.0e+00 1.0e+12 443.013 443.01311700000002 0 443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117Fist/regtest-5/wat125_Tanneal_restart.inp
Fist/regtest-5/water_reord.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183700943310E-02 0.0018370094331 0 0.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-02Fist/regtest-5/water_reord.inp
Fist/regtest-5/water_tip4p.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.111390529409E-01 -0.0111390529409 0 -0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01Fist/regtest-5/water_tip4p.inp
Fist/regtest-6/C_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.971545611681E+02 -97.154561168100003 0 -0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02Fist/regtest-6/C_tersoff.inp
Fist/regtest-6/H2O-32_PME_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-6/H2O-32_PME_distr.inp
Fist/regtest-6/JAC_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-6/JAC_distr.inp
Fist/regtest-6/NaCl_fe.inp 2 1.0e-14 0.0e+00 1.0e+00 0.127003379061E+01 1.2700337906100001 0 0.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+01Fist/regtest-6/NaCl_fe.inp
Fist/regtest-6/SiH_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.343343965527E+01 -3.4334396552699999 0 -0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01Fist/regtest-6/SiH_tersoff.inp
Fist/regtest-6/Si_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff.inp
Fist/regtest-6/Si_tersoff_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.168775130786E+01 -1.6877513078599999 0 -0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01Fist/regtest-6/Si_tersoff_2.inp
Fist/regtest-6/Si_tersoff_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.759727944846E+01 -7.5972794484600001 0 -0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01Fist/regtest-6/Si_tersoff_3.inp
Fist/regtest-6/Si_tersoff_rcut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff_rcut.inp
Fist/regtest-6/argon_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.184419373617E-01 0.018441937361699998 0 0.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-01Fist/regtest-6/argon_ext.inp
Fist/regtest-6/cf_genpot.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.437747928494E+00 -0.43774792849400002 0 -0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 4.7e-10 1.7e+00 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668072E-020.646562668072E-020.646562668072E-020.646562668072E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668397E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 1.4e-10 2.2e+00 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868467E-010.176743868467E-010.176743868467E-010.176743868467E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868494E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-01Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-01.inp
Fist/regtest-6/extern_pot-test-02.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-02.inp
Fist/regtest-6/extern_pot-test-03.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-03.inp
Fist/regtest-6/nh3-meta-1_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-6/nh3-meta-1_g.inp
Fist/regtest-6/siepmann_sprik_H3O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.559829150856E-01 -0.0559829150856 0 -0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01Fist/regtest-6/siepmann_sprik_H3O.inp
Fist/regtest-6/siepmann_sprik_O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.576203680700E-01 -0.057620368069999997 0 -0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01Fist/regtest-6/siepmann_sprik_O.inp
Fist/regtest-6/siepmann_sprik_OH.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.075739572366600005 -0.075739572366600005 0 -0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01Fist/regtest-6/siepmann_sprik_OH.inp
Fist/regtest-6/siepmann_sprik_fcc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.561022623398E-02 -0.0056102262339799997 0 -0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02Fist/regtest-6/siepmann_sprik_fcc.inp
Fist/regtest-6/siepmann_sprik_top.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.138487875314E-01 -0.0138487875314 0 -0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01Fist/regtest-6/siepmann_sprik_top.inp
Fist/regtest-6/uo2_buckmorse_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.507683890563E+02 -50.768389056300002 0 -0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02Fist/regtest-6/uo2_buckmorse_nve.inp
Fist/regtest-6/water_3_ddist.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist.inp
Fist/regtest-6/water_3_ddist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist_g.inp
Fist/regtest-6/water_3_dist_centers.inp 2 1.0e-14 0.0e+00 1.0e+00 0.123695356882E-03 0.000123695356882 0 0.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-03Fist/regtest-6/water_3_dist_centers.inp
Fist/regtest-6/water_3_dist_centers2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.111776817045E-02 0.0011177681704499999 0 0.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-02Fist/regtest-6/water_3_dist_centers2.inp
Fist/regtest-6/water_3_dist_centers3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.396688628991E-02 0.0039668862899099998 0 0.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-02Fist/regtest-6/water_3_dist_centers3.inp
Fist/regtest-6/water_3_dist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-6/water_3_dist_g.inp
Fist/regtest-6/water_3_dist_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 0.367836190353E-03 0.00036783619035299998 0 0.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-03Fist/regtest-6/water_3_dist_xyz.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 0.0e+00 1.0e+00 1 1 0 111111111111111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.774510363915E+02 -77.451036391499997 0 -0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp
Fist/regtest-7-1/UO2-2x2x2-coord-0.inp 11 2.0e-14 1.1e-15 2.0e+00 -77.461096471996356 -77.461096471996328 0 -77.461096471996328-77.461096471996328-77.461096471996299-77.461096471996314-77.461096471996314-77.461096471996356-77.461096471996314-77.461096471996385-77.461096471996370-77.461096471996385-77.461096471996413-77.461096471996413-77.461096471996413-77.461096471996328-77.461096471996328-77.461096471996356-77.461096471996385-77.461096471996356-77.461096471996356-77.461096471996399-77.461096471996314-77.461096471996314-77.461096471996328-77.461096471996314Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
Fist/regtest-7-1/UO2-2x2x2-coord-1.inp 11 2.0e-14 1.5e-15 2.0e+00 -77.461096471996356 -77.461096471996328 0 -77.461096471996328-77.461096471996328-77.461096471996314-77.461096471996328-77.461096471996299-77.461096471996356-77.461096471996328-77.461096471996385-77.461096471996441-77.461096471996441-77.461096471996399-77.461096471996399-77.461096471996399-77.461096471996328-77.461096471996328-77.461096471996328-77.461096471996385-77.461096471996356-77.461096471996356-77.461096471996370-77.461096471996314-77.461096471996299-77.461096471996328-77.461096471996314Fist/regtest-7-1/UO2-2x2x2-coord-1.inp
Fist/regtest-7-1/UO2-2x2x2-coord-2.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.461096471996385 -77.461096471996399 0 -77.461096471996399-77.461096471996399-77.461096471996399-77.461096471996399-77.461096471996399-77.461096471996385-77.461096471996370-77.461096471996385-77.461096471996356-77.461096471996413-77.461096471996470-77.461096471996456-77.461096471996370-77.461096471996356-77.461096471996399-77.461096471996399-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996441-77.461096471996399-77.461096471996399-77.461096471996413-77.461096471996413Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
Fist/regtest-7-1/UO2-2x2x2-coord-3.inp 11 1.0e-14 2.4e-15 1.0e+00 -77.461096471996257 -77.461096471996271 0 -77.461096471996299-77.461096471996257-77.461096471996242-77.461096471996257-77.461096471996257-77.461096471996242-77.461096471996257-77.461096471996385-77.461096471996427-77.461096471996456-77.461096471996399-77.461096471996456-77.461096471996413-77.461096471996285-77.461096471996271-77.461096471996271-77.461096471996385-77.461096471996242-77.461096471996242-77.461096471996456-77.461096471996271-77.461096471996257-77.461096471996242-77.461096471996257Fist/regtest-7-1/UO2-2x2x2-coord-3.inp
Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 3.3e-14 1.2e+00 -77.461096482422832 -77.461096482422832 0 -77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422874-77.461096482422832-77.461096482420359-77.461096482420373-77.461096482420331-77.461096482420359-77.461096482420388-77.461096482420359-77.461096482422832-77.461096482422832-77.461096482422846-77.461096482420359-77.461096482422874-77.461096482422874-77.461096482420245-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422832Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
Fist/regtest-7-1/UO2-4x4x4-autofit.inp 11 1.0e-12 4.3e-13 2.3e+00 -948.24095020004961 -948.24095020003597 0 -948.240950199945928-948.240950200057796-948.240950200007774-948.240950200008228-948.240950200027783-948.240950199929102-948.240950200015504-948.240950200144653-948.240950200205589-948.240950200407042-948.240950200312000-948.240950200441603-948.240950200405223-948.240950199996860-948.240950200040970-948.240950200035968-948.240950200153293-948.240950200026873-948.240950200041880-948.240950200293241-948.240950199925010-948.240950200040515-948.240950199920007-948.240950199946383Fist/regtest-7-1/UO2-4x4x4-autofit.inp
Fist/regtest-7-1/UO2-4x4x4-core-forces.inp 43 1.0e-14 0.0e+00 1.0e+00 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-core-forces.inp
Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp 42 3.0e+00 4.6e+00 6.6e-01 4.6877e-06 2.5025589999999999e-06 8 0.0000026343540.0000022947570.0000022571590.0000023232360.0000022666060.0000025025590.0000024170910.0000135730590.0000135355430.0000131044890.0000135723380.0000139564420.0000138154510.0000025028080.0000027005720.0000024364510.0000135730590.0000025214510.0000025025590.0000134723230.0000023412800.0000022476190.0000022854980.000002294944Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp 44 1.0e-14 0.0e+00 1.0e+00 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp
Fist/regtest-7-1/uo2_nvt-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148187064345E+02 -14.818706434499999 0 -0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02-0.148187064345E+02Fist/regtest-7-1/uo2_nvt-1.inp
Fist/regtest-7-1/uo2_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148123953364E+02 -14.8123953364 0 -0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02-0.148123953364E+02Fist/regtest-7-1/uo2_nvt.inp
Fist/regtest-7-1/uo2_nvt_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.400382176035E+00 -0.40038217603499998 0 -0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00Fist/regtest-7-1/uo2_nvt_0.inp
Fist/regtest-7-1/uo2_nvt_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.709095213213E+01 -7.09095213213 0 -0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01Fist/regtest-7-1/uo2_nvt_1.inp
Fist/regtest-7-1/uo2_nvt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.708697516574E+01 -7.0869751657400002 0 -0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01Fist/regtest-7-1/uo2_nvt_2.inp
Fist/regtest-7-1/uo2_nvt_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707933127356E+01 -7.0793312735600002 0 -0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01Fist/regtest-7-1/uo2_nvt_3.inp
Fist/regtest-7-1/uo2_nvt_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.708325654905E+01 -7.0832565490499997 0 -0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01Fist/regtest-7-1/uo2_nvt_4.inp
Fist/regtest-7-1/uo2_shell_npe_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520483143E+03 -118.52048314300001 0 -0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03Fist/regtest-7-1/uo2_shell_npe_1.inp
Fist/regtest-7-1/uo2_shell_npe_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483192177E+03 -118.48319217700001 0 -0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03Fist/regtest-7-1/uo2_shell_npe_2.inp
Fist/regtest-7-1/uo2_shell_npe_2res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118447611436E+03 -118.447611436 0 -0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03Fist/regtest-7-1/uo2_shell_npe_2res.inp
Fist/regtest-7-1/uo2_shell_npe_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512674801E+03 -118.512674801 0 -0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03Fist/regtest-7-1/uo2_shell_npe_3.inp
Fist/regtest-7-1/uo2_shell_npe_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512945670E+03 -118.51294566999999 0 -0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03Fist/regtest-7-1/uo2_shell_npe_4.inp
Fist/regtest-7-1/uo2_shell_npe_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118481755547E+03 -118.48175554700001 0 -0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03Fist/regtest-7-1/uo2_shell_npe_5.inp
Fist/regtest-7-1/uo2_shell_npe_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483273824E+03 -118.48327382399999 0 -0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03Fist/regtest-7-1/uo2_shell_npe_6.inp
Fist/regtest-7-1/uo2_shell_npt300.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480543474E+03 -118.480543474 0 -0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03Fist/regtest-7-1/uo2_shell_npt300.inp
Fist/regtest-7-1/uo2_shell_npt_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118068236454E+03 -118.068236454 0 -0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03Fist/regtest-7-1/uo2_shell_npt_dsc.inp
Fist/regtest-7-1/uo2_shell_npt_msd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118500766505E+03 -118.500766505 0 -0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03Fist/regtest-7-1/uo2_shell_npt_msd.inp
Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118264970082E+03 -118.264970082 0 -0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03Fist/regtest-7-1/uo2_shell_npt_vdt.inp
Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117998080269E+03 -117.998080269 0 -0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp
Fist/regtest-7-1/uo2_shell_npti.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118479980258E+03 -118.479980258 0 -0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03Fist/regtest-7-1/uo2_shell_npti.inp
Fist/regtest-7-1/uo2_shell_npti_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118474601750E+03 -118.47460175000001 0 -0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03Fist/regtest-7-1/uo2_shell_npti_b.inp
Fist/regtest-7-1/uo2_shell_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520798627E+03 -118.520798627 0 -0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03Fist/regtest-7-1/uo2_shell_nve.inp
Fist/regtest-7-1/uo2_shell_nve_cascade.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118497693908E+03 -118.497693908 0 -0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03Fist/regtest-7-1/uo2_shell_nve_cascade.inp
Fist/regtest-7-1/uo2_shell_nve_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117674397581E+03 -117.67439758099999 0 -0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03Fist/regtest-7-1/uo2_shell_nve_dsc.inp
Fist/regtest-7-1/uo2_shell_nve_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118527186788E+03 -118.52718678799999 0 -0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03Fist/regtest-7-1/uo2_shell_nve_r.inp
Fist/regtest-7-1/uo2_shell_nve_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118486599707E+03 -118.486599707 0 -0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03Fist/regtest-7-1/uo2_shell_nve_shnose.inp
Fist/regtest-7-1/uo2_shell_nve_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118528714746E+03 -118.52871474600001 0 -0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03Fist/regtest-7-1/uo2_shell_nve_vdt.inp
Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118525319398E+03 -118.52531939799999 0 -0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp
Fist/regtest-7-1/uo2_shell_nve_zbl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482304333E+03 -118.482304333 0 -0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03Fist/regtest-7-1/uo2_shell_nve_zbl.inp
Fist/regtest-7-1/uo2_shell_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt.inp
Fist/regtest-7-1/uo2_shell_nvt_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118452233677E+03 -118.452233677 0 -0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03Fist/regtest-7-1/uo2_shell_nvt_res.inp
Fist/regtest-7-1/uo2_shell_nvt_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456366184E+03 -118.456366184 0 -0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03Fist/regtest-7-1/uo2_shell_nvt_res_2.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118475372005E+03 -118.475372005 0 -0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083948800001 0 -0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118434129293E+03 -118.434129293 0 -0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083948800001 0 -0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03Fist/regtest-7-1/uo2_shell_nvt_shnose.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480159371E+03 -118.480159371 0 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482609833E+03 -118.482609833 0 -0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03-0.118482609833E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456979583E+03 -118.45697958300001 0 -0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03-0.118456979583E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp
Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480159371E+03 -118.480159371 0 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp
Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118439337147E+03 -118.439337147 0 -0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03-0.118439337147E+03Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp
Fist/regtest-7-1/uo2_shell_nvt_tkind.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt_tkind.inp
Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549266-77.451036391549223-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549295-77.451036391549266-77.451036391549266-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.426819124310725 -77.426819124310725 0 -77.426819124310697-77.426819124310725-77.426819124310711-77.426819124310725-77.426819124310711-77.426819124310725-77.426819124310711-77.426819124310668-77.426819124310754-77.426819124310740-77.426819124310768-77.426819124310796-77.426819124310740-77.426819124310725-77.426819124310711-77.426819124310725-77.426819124310654-77.426819124310725-77.426819124310725-77.426819124310782-77.426819124310697-77.426819124310697-77.426819124310697-77.426819124310725Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.401272663672373 -77.401272663672387 0 -77.401272663672401-77.401272663672373-77.401272663672387-77.401272663672387-77.401272663672387-77.401272663672387-77.401272663672401-77.401272663672458-77.401272663672430-77.401272663672430-77.401272663672444-77.401272663672430-77.401272663672430-77.401272663672401-77.401272663672373-77.401272663672373-77.401272663672458-77.401272663672387-77.401272663672373-77.401272663672401-77.401272663672387-77.401272663672387-77.401272663672373-77.401272663672373Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp 11 1.0e-14 3.5e-15 1.0e+00 -77.384190547741795 -77.384190547741824 0 -77.384190547741795-77.384190547741795-77.384190547741809-77.384190547741809-77.384190547741824-77.384190547741795-77.384190547741824-77.384190547742065-77.384190547742023-77.384190547742023-77.384190547742037-77.384190547742037-77.384190547742023-77.384190547741795-77.384190547741795-77.384190547741809-77.384190547742051-77.384190547741795-77.384190547741795-77.384190547742094-77.384190547741824-77.384190547741824-77.384190547741824-77.384190547741824Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp 11 1.0e-14 2.5e-15 1.0e+00 -118.496049328333186 -118.49604932833324 0 -118.496049328333243-118.496049328333129-118.496049328333129-118.496049328333129-118.496049328333129-118.496049328333299-118.496049328333243-118.496049328333470-118.496049328333470-118.496049328333413-118.496049328333470-118.496049328333470-118.496049328333413-118.496049328333186-118.496049328333186-118.496049328333186-118.496049328333470-118.496049328333186-118.496049328333186-118.496049328333541-118.496049328333186-118.496049328333243-118.496049328333129-118.496049328333129Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp 11 1.0e-14 1.2e-15 1.0e+00 -118.466826928839851 -118.46682692883985 0 -118.466826928839964-118.466826928839851-118.466826928839851-118.466826928839851-118.466826928839851-118.466826928839907-118.466826928839851-118.466826928839765-118.466826928839879-118.466826928839822-118.466826928839879-118.466826928839822-118.466826928839993-118.466826928839907-118.466826928839907-118.466826928839851-118.466826928839708-118.466826928839851-118.466826928839907-118.466826928839922-118.466826928839851-118.466826928839964-118.466826928839851-118.466826928839964Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp 11 1.0e-14 2.9e-15 1.0e+00 -118.436664461699593 -118.43666446169954 0 -118.436664461699593-118.436664461699536-118.436664461699593-118.436664461699536-118.436664461699536-118.436664461699706-118.436664461699536-118.436664461699365-118.436664461699195-118.436664461699252-118.436664461699195-118.436664461699252-118.436664461699195-118.436664461699593-118.436664461699593-118.436664461699593-118.436664461699365-118.436664461699650-118.436664461699650-118.436664461699266-118.436664461699479-118.436664461699593-118.436664461699593-118.436664461699593Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp 11 1.0e-14 1.2e-15 1.0e+00 -118.419916184934948 -118.41991618493495 0 -118.419916184935005-118.419916184934891-118.419916184934948-118.419916184934891-118.419916184934891-118.419916184934948-118.419916184934948-118.419916184934863-118.419916184934920-118.419916184934920-118.419916184934863-118.419916184934920-118.419916184934863-118.419916184935005-118.419916184935062-118.419916184935005-118.419916184934806-118.419916184934948-118.419916184934948-118.419916184934920-118.419916184935062-118.419916184934948-118.419916184935005-118.419916184935062Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp 11 9.0e-10 3.5e-10 2.6e+00 -118.42118409576369 -118.42118413735881 0 -118.421184137358807-118.421184137358864-118.421184137358864-118.421184137358807-118.421184137358807-118.421184137358807-118.421184137358864-118.421184095763522-118.421184095763522-118.421184095763522-118.421184095763579-118.421184095763579-118.421184095763522-118.421184137358807-118.421184137358864-118.421184137358921-118.421184095763579-118.421184137358807-118.421184137358807-118.421184095763763-118.421184137358864-118.421184137358864-118.421184137358864-118.421184137358921Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp 11 3.0e-09 4.3e-10 6.9e+00 -118.43760091155949 -118.43760096278811 0 -118.437600962788167-118.437600962788110-118.437600962788167-118.437600962788167-118.437600962788053-118.437600962788110-118.437600962788224-118.437600911559485-118.437600911559258-118.437600911559372-118.437600911559315-118.437600911559258-118.437600911559315-118.437600962788167-118.437600962788224-118.437600962788167-118.437600911559485-118.437600962788053-118.437600962788053-118.437600911559386-118.437600962788167-118.437600962788167-118.437600962788167-118.437600962788281Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp 11 4.0e-09 2.2e-09 1.8e+00 -118.4369699187377 -118.43696991873776 0 -118.436969918737816-118.436969918737759-118.436969918737702-118.436969918737759-118.436969918737759-118.436969918737873-118.436969918737873-118.436969662520795-118.436969662520852-118.436969662520852-118.436969662520795-118.436969662520738-118.436969662520568-118.436969918737816-118.436969918737873-118.436969918737759-118.436969662520795-118.436969918737930-118.436969918737873-118.436969662520710-118.436969918737702-118.436969918737816-118.436969918737816-118.436969918737759Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp 11 5.0e-09 2.5e-09 2.0e+00 -118.44029788929353 -118.44029818395808 0 -118.440298183958078-118.440298183958134-118.440298183958078-118.440298183958134-118.440298183958078-118.440298183958134-118.440298183958191-118.440297889293532-118.440297889293475-118.440297889293475-118.440297889293532-118.440297889293419-118.440297889293419-118.440298183958078-118.440298183958078-118.440298183958134-118.440297889293532-118.440298183958191-118.440298183958134-118.440297889293475-118.440298183958078-118.440298183958078-118.440298183958078-118.440298183958134Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0e-14 1.2e-15 1.0e+00 -118.496049653055763 -118.49604965305576 0 -118.496049653055763-118.496049653055707-118.496049653055763-118.496049653055707-118.496049653055707-118.496049653055763-118.496049653055763-118.496049653055678-118.496049653055792-118.496049653055792-118.496049653055792-118.496049653055849-118.496049653055678-118.496049653055707-118.496049653055707-118.496049653055763-118.496049653055621-118.496049653055763-118.496049653055820-118.496049653055820-118.496049653055763-118.496049653055707-118.496049653055763-118.496049653055763Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0e-14 1.7e-15 1.0e+00 -118.466826735735538 -118.46682673573548 0 -118.466826735735481-118.466826735735481-118.466826735735481-118.466826735735538-118.466826735735481-118.466826735735594-118.466826735735594-118.466826735735395-118.466826735735395-118.466826735735452-118.466826735735452-118.466826735735509-118.466826735735282-118.466826735735538-118.466826735735594-118.466826735735651-118.466826735735395-118.466826735735594-118.466826735735538-118.466826735735467-118.466826735735538-118.466826735735481-118.466826735735538-118.466826735735594Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0e-14 1.1e-15 1.0e+00 -118.436663515106090 -118.43666351510603 0 -118.436663515105920-118.436663515105920-118.436663515105920-118.436663515105977-118.436663515105920-118.436663515106034-118.436663515105977-118.436663515106090-118.436663515106090-118.436663515106090-118.436663515106090-118.436663515106090-118.436663515106034-118.436663515105977-118.436663515106034-118.436663515106034-118.436663515106147-118.436663515106034-118.436663515106034-118.436663515106162-118.436663515106005-118.436663515105977-118.436663515105977-118.436663515105977Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.419914424522517 -118.41991442452257 0 -118.419914424522517-118.419914424522574-118.419914424522631-118.419914424522574-118.419914424522574-118.419914424522631-118.419914424522574-118.419914424522631-118.419914424522631-118.419914424522574-118.419914424522631-118.419914424522517-118.419914424522631-118.419914424522517-118.419914424522631-118.419914424522574-118.419914424522744-118.419914424522574-118.419914424522517-118.419914424522702-118.419914424522574-118.419914424522517-118.419914424522517-118.419914424522517Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0e-14 1.7e-15 1.0e+00 -77.447361627232752 -77.447361627232766 0 -77.447361627232794-77.447361627232752-77.447361627232794-77.447361627232766-77.447361627232766-77.447361627232780-77.447361627232766-77.447361627232681-77.447361627232681-77.447361627232638-77.447361627232652-77.447361627232638-77.447361627232709-77.447361627232780-77.447361627232766-77.447361627232766-77.447361627232695-77.447361627232766-77.447361627232766-77.447361627232681-77.447361627232794-77.447361627232738-77.447361627232766-77.447361627232766Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0e-14 3.5e-15 1.0e+00 -77.423550550309457 -77.423550550309486 0 -77.423550550309500-77.423550550309457-77.423550550309429-77.423550550309471-77.423550550309471-77.423550550309443-77.423550550309486-77.423550550309685-77.423550550309699-77.423550550309756-77.423550550309727-77.423550550309699-77.423550550309727-77.423550550309443-77.423550550309457-77.423550550309429-77.423550550309756-77.423550550309486-77.423550550309457-77.423550550309741-77.423550550309457-77.423550550309429-77.423550550309486-77.423550550309486Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0e-14 3.1e-15 1.0e+00 -118.496676418722132 -118.49667641872219 0 -118.496676418722132-118.496676418722245-118.496676418722188-118.496676418722188-118.496676418722132-118.496676418722188-118.496676418722188-118.496676418722501-118.496676418722160-118.496676418722330-118.496676418722217-118.496676418722217-118.496676418722330-118.496676418722132-118.496676418722188-118.496676418722188-118.496676418722558-118.496676418722075-118.496676418722075-118.496676418722416-118.496676418722132-118.496676418722132-118.496676418722245-118.496676418722245Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0e-14 4.8e-15 1.0e+00 -118.46820095021982 -118.46820095021997 0 -118.468200950219966-118.468200950219966-118.468200950220080-118.468200950219966-118.468200950220080-118.468200950220080-118.468200950220023-118.468200950219455-118.468200950219455-118.468200950219398-118.468200950219511-118.468200950219455-118.468200950219568-118.468200950219966-118.468200950220023-118.468200950219966-118.468200950219511-118.468200950220023-118.468200950219966-118.468200950219526-118.468200950220023-118.468200950219966-118.468200950220023-118.468200950220023Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455303-77.451043466455303-77.451043466455303-77.451043466455317-77.451043466455232-77.451043466455232-77.451043466455260-77.451043466455275-77.451043466455275-77.451043466455289-77.451043466455332-77.451043466455303-77.451043466455303-77.451043466455232-77.451043466455303-77.451043466455303-77.451043466455289-77.451043466455303-77.451043466455317-77.451043466455303-77.451043466455303Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.422933585101291 -77.422933585101319 0 -77.422933585101291-77.422933585101347-77.422933585101291-77.422933585101333-77.422933585101333-77.422933585101262-77.422933585101291-77.422933585101404-77.422933585101390-77.422933585101376-77.422933585101390-77.422933585101376-77.422933585101404-77.422933585101305-77.422933585101319-77.422933585101305-77.422933585101347-77.422933585101319-77.422933585101305-77.422933585101347-77.422933585101305-77.422933585101276-77.422933585101291-77.422933585101319Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0e-14 3.1e-15 1.0e+00 -118.508379553618425 -118.50837955361837 0 -118.508379553618369-118.508379553618369-118.508379553618369-118.508379553618369-118.508379553618369-118.508379553618482-118.508379553618425-118.508379553618170-118.508379553617999-118.508379553617999-118.508379553618113-118.508379553618113-118.508379553618056-118.508379553618369-118.508379553618482-118.508379553618425-118.508379553618170-118.508379553618425-118.508379553618425-118.508379553618127-118.508379553618369-118.508379553618369-118.508379553618425-118.508379553618369Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0e-14 4.8e-15 1.0e+00 -118.506726020459837 -118.50672602045984 0 -118.506726020459837-118.506726020459837-118.506726020459894-118.506726020459780-118.506726020459780-118.506726020459837-118.506726020459780-118.506726020460405-118.506726020460064-118.506726020460064-118.506726020459951-118.506726020460064-118.506726020460121-118.506726020459780-118.506726020459780-118.506726020459780-118.506726020460349-118.506726020459837-118.506726020459894-118.506726020460249-118.506726020459837-118.506726020459837-118.506726020459894-118.506726020459894Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0e-14 2.6e-15 1.0e+00 -77.451036422535751 -77.451036422535751 0 -77.451036422535765-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535893-77.451036422535950-77.451036422535879-77.451036422535935-77.451036422535950-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535893-77.451036422535751-77.451036422535751-77.451036422535864-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.426818554410275 -77.426818554410275 0 -77.426818554410275-77.426818554410289-77.426818554410275-77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410261-77.426818554410247-77.426818554410247-77.426818554410247-77.426818554410303-77.426818554410275-77.426818554410261-77.426818554410275-77.426818554410289-77.426818554410275-77.426818554410247-77.426818554410289-77.426818554410289-77.426818554410275-77.426818554410289-77.426818554410275-77.426818554410289-77.426818554410289Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.401271299843842 -77.401271299843842 0 -77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843827-77.401271299843813-77.401271299843870-77.401271299843884-77.401271299843913-77.401271299843913-77.401271299843884-77.401271299843856-77.401271299843842-77.401271299843842-77.401271299843827-77.401271299843870-77.401271299843827-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843842Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0e-14 1.5e-15 1.0e+00 -77.384189078997920 -77.38418907899792 0 -77.384189078997935-77.384189078997935-77.384189078997920-77.384189078997935-77.384189078997920-77.384189078997920-77.384189078997892-77.384189078997892-77.384189078997892-77.384189078997892-77.384189078997878-77.384189078997892-77.384189078997878-77.384189078997920-77.384189078997906-77.384189078997906-77.384189078997892-77.384189078997920-77.384189078997920-77.384189078997807-77.384189078997949-77.384189078997935-77.384189078997935-77.384189078997920Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 4.7e-14 1.1e+01 -77.223324647986928 -77.223324647988363 0 -77.223324647988392-77.223324647991546-77.223324647991561-77.223324647991561-77.223324647991546-77.223324647984811-77.223324647988321-77.223324647984725-77.223324647988306-77.223324647988363-77.223324647988321-77.223324647988363-77.223324647988534-77.223324647988420-77.223324647988335-77.223324647988335-77.223324647986914-77.223324647988321-77.223324647984754-77.223324647985095-77.223324647984754-77.223324647988505-77.223324647988449-77.223324647988463Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.461096482420359 -77.461096482420359 0 -77.461096482420345-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420388-77.461096482420359-77.461096482420345-77.461096482420388-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420388-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420217-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 3.5e-14 2.0e+00 -77.461096482422946 -77.46109648242296 0 -77.461096482422974-77.461096482422960-77.461096482422960-77.461096482422960-77.461096482422960-77.461096482423017-77.461096482422960-77.461096482420359-77.461096482420388-77.461096482420359-77.461096482420388-77.461096482420388-77.461096482420388-77.461096482422974-77.461096482422974-77.461096482422960-77.461096482420359-77.461096482423017-77.461096482423017-77.461096482420231-77.461096482422960-77.461096482422974-77.461096482422974-77.461096482422974Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 7.5e-14 2.7e+00 -118.53015882785337 -118.53015882785377 0 -118.530158827853825-118.530158827853711-118.530158827853825-118.530158827853768-118.530158827853768-118.530158827853768-118.530158827853768-118.530158827844872-118.530158827845213-118.530158827845383-118.530158827845383-118.530158827845327-118.530158827845270-118.530158827853825-118.530158827853768-118.530158827853882-118.530158827844986-118.530158827853825-118.530158827853882-118.530158827845725-118.530158827853711-118.530158827853768-118.530158827853768-118.530158827853768Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp 11 1.0e-11 9.7e-14 1.0e+02 -118.530158827850585 -118.53015882785124 0 -118.530158827851608-118.530158827850926-118.530158827851665-118.530158827850983-118.530158827851665-118.530158827850926-118.530158827852119-118.530158827839699-118.530158827851238-118.530158827852830-118.530158827850613-118.530158827855331-118.530158827853171-118.530158827852176-118.530158827849618-118.530158827850755-118.530158827848851-118.530158827851267-118.530158827851949-118.530158827850727-118.530158827848027-118.530158827851267-118.530158827850926-118.530158827851096Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3.0e-14 4.8e-15 3.0e+00 -118.530158827854791 -118.53015882785525 0 -118.530158827855246-118.530158827855075-118.530158827855132-118.530158827855246-118.530158827855246-118.530158827855360-118.530158827855303-118.530158827854677-118.530158827855161-118.530158827855473-118.530158827855189-118.530158827855104-118.530158827855416-118.530158827855189-118.530158827855416-118.530158827855303-118.530158827855018-118.530158827855274-118.530158827855303-118.530158827855260-118.530158827855018-118.530158827855246-118.530158827855303-118.530158827855274Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.461096432231159 -77.461096432231173 0 -77.461096432231173-77.461096432231145-77.461096432231145-77.461096432231145-77.461096432231145-77.461096432231173-77.461096432231159-77.461096432231230-77.461096432231301-77.461096432231287-77.461096432231315-77.461096432231301-77.461096432231315-77.461096432231159-77.461096432231159-77.461096432231145-77.461096432231230-77.461096432231173-77.461096432231173-77.461096432231273-77.461096432231159-77.461096432231145-77.461096432231173-77.461096432231145Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 2.2e-15 1.0e+04 -77.448416774070523 -77.448416774070552 0 -77.448416774070552-77.448416774070537-77.448416774070552-77.448416774070552-77.448416774070537-77.448416774070523-77.448416774070552-77.448416774070409-77.448416774070722-77.448416774070694-77.448416774070694-77.448416774070495-77.448416774070665-77.448416774070523-77.448416774070580-77.448416774070552-77.448416774070395-77.448416774070580-77.448416774070537-77.448416774070509-77.448416774070481-77.448416774070580-77.448416774070580-77.448416774070552Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 2.1e-14 4.7e+00 -77.448416774069074 -77.448416774068377 0 -77.448416774068448-77.448416774068576-77.448416774067525-77.448416774068491-77.448416774068235-77.448416774067226-77.448416774068377-77.448416774068562-77.448416774067496-77.448416774069571-77.448416774070012-77.448416774067752-77.448416774069443-77.448416774068832-77.448416774067823-77.448416774068079-77.448416774068860-77.448416774068079-77.448416774067226-77.448416774067212-77.448416774068534-77.448416774068491-77.448416774068420-77.448416774068136Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 6.2e-15 1.0e+00 -77.448416774070864 -77.448416774070481 0 -77.448416774070481-77.448416774070481-77.448416774070495-77.448416774070452-77.448416774070481-77.448416774070466-77.448416774070452-77.448416774070907-77.448416774070964-77.448416774070907-77.448416774070864-77.448416774070964-77.448416774070921-77.448416774070452-77.448416774070452-77.448416774070481-77.448416774070907-77.448416774070438-77.448416774070466-77.448416774070964-77.448416774070424-77.448416774070481-77.448416774070481-77.448416774070466Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 1.7e-15 1.0e+00 -77.447361627232752 -77.447361627232752 0 -77.447361627232794-77.447361627232752-77.447361627232752-77.447361627232752-77.447361627232766-77.447361627232780-77.447361627232794-77.447361627232681-77.447361627232652-77.447361627232667-77.447361627232652-77.447361627232624-77.447361627232667-77.447361627232766-77.447361627232752-77.447361627232752-77.447361627232695-77.447361627232766-77.447361627232766-77.447361627232638-77.447361627232738-77.447361627232766-77.447361627232766-77.447361627232766Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 1.2e-15 1.0e+00 -118.468476040377197 -118.4684760403772 0 -118.468476040377197-118.468476040377141-118.468476040377197-118.468476040377141-118.468476040377197-118.468476040377254-118.468476040377311-118.468476040377226-118.468476040377340-118.468476040377226-118.468476040377340-118.468476040377340-118.468476040377169-118.468476040377197-118.468476040377254-118.468476040377254-118.468476040377283-118.468476040377197-118.468476040377197-118.468476040377155-118.468476040377141-118.468476040377141-118.468476040377197-118.468476040377197Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.400614122543701 -77.400614122543729 0 -77.400614122543672-77.400614122543701-77.400614122543715-77.400614122543701-77.400614122543729-77.400614122543729-77.400614122543743-77.400614122543786-77.400614122543729-77.400614122543786-77.400614122543786-77.400614122543786-77.400614122543757-77.400614122543729-77.400614122543701-77.400614122543729-77.400614122543786-77.400614122543757-77.400614122543729-77.400614122543828-77.400614122543729-77.400614122543743-77.400614122543729-77.400614122543729Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455332-77.451043466455303-77.451043466455303-77.451043466455317-77.451043466455303-77.451043466455303-77.451043466455332-77.451043466455232-77.451043466455260-77.451043466455260-77.451043466455246-77.451043466455317-77.451043466455260-77.451043466455317-77.451043466455317-77.451043466455317-77.451043466455232-77.451043466455303-77.451043466455303-77.451043466455260-77.451043466455303-77.451043466455317-77.451043466455303-77.451043466455317Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 3.6e-15 1.0e+00 -118.461799043114780 -118.46179904311478 0 -118.461799043114723-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043114723-118.461799043114780-118.461799043115150-118.461799043115207-118.461799043115150-118.461799043115207-118.461799043115150-118.461799043115036-118.461799043114723-118.461799043114780-118.461799043114780-118.461799043115150-118.461799043114780-118.461799043114780-118.461799043115079-118.461799043114723-118.461799043114723-118.461799043114723-118.461799043114780Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 3.3e-15 1.0e+00 -77.400354384089582 -77.40035438408961 0 -77.400354384089582-77.400354384089610-77.400354384089610-77.400354384089610-77.400354384089582-77.400354384089653-77.400354384089582-77.400354384089724-77.400354384089809-77.400354384089837-77.400354384089866-77.400354384089837-77.400354384089752-77.400354384089624-77.400354384089553-77.400354384089553-77.400354384089724-77.400354384089610-77.400354384089610-77.400354384089781-77.400354384089567-77.400354384089582-77.400354384089582-77.400354384089582Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549266-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.463066793266336 -118.46306679326639 0 -118.463066793266336-118.463066793266279-118.463066793266336-118.463066793266336-118.463066793266336-118.463066793266279-118.463066793266393-118.463066793266449-118.463066793266563-118.463066793266506-118.463066793266563-118.463066793266449-118.463066793266449-118.463066793266336-118.463066793266393-118.463066793266393-118.463066793266449-118.463066793266393-118.463066793266336-118.463066793266435-118.463066793266279-118.463066793266279-118.463066793266336-118.463066793266393Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.402157165972909 -77.402157165972923 0 -77.402157165972923-77.402157165972923-77.402157165972909-77.402157165972909-77.402157165972923-77.402157165972923-77.402157165972909-77.402157165972994-77.402157165972937-77.402157165972966-77.402157165972966-77.402157165972966-77.402157165972966-77.402157165972923-77.402157165972909-77.402157165972895-77.402157165972994-77.402157165972909-77.402157165972909-77.402157165972966-77.402157165972923-77.402157165972923-77.402157165972881-77.402157165972881Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549252 0 -77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549252-77.451036391549238-77.451036391549252-77.451036391549266-77.451036391549252-77.451036391549252-77.451036391549266-77.451036391549252-77.451036391549266-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549223-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 3.4e-15 1.0e+00 -118.463067373915493 -118.46306737391549 0 -118.463067373915550-118.463067373915550-118.463067373915550-118.463067373915607-118.463067373915550-118.463067373915493-118.463067373915578-118.463067373915095-118.463067373915152-118.463067373915152-118.463067373915209-118.463067373915209-118.463067373915095-118.463067373915493-118.463067373915521-118.463067373915521-118.463067373915095-118.463067373915521-118.463067373915493-118.463067373915123-118.463067373915493-118.463067373915550-118.463067373915607-118.463067373915607Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.402162598499288 -77.402162598499316 0 -77.402162598499316-77.402162598499316-77.402162598499316-77.402162598499316-77.402162598499345-77.402162598499316-77.402162598499316-77.402162598499274-77.402162598499231-77.402162598499174-77.402162598499203-77.402162598499231-77.402162598499217-77.402162598499302-77.402162598499331-77.402162598499345-77.402162598499274-77.402162598499331-77.402162598499316-77.402162598499217-77.402162598499302-77.402162598499316-77.402162598499345-77.402162598499345Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 2.4e-15 1.0e+00 -118.471207246616927 -118.47120724661698 0 -118.471207246616927-118.471207246616927-118.471207246616927-118.471207246616927-118.471207246616927-118.471207246616984-118.471207246617098-118.471207246617269-118.471207246616984-118.471207246617041-118.471207246617098-118.471207246616984-118.471207246617098-118.471207246616927-118.471207246616984-118.471207246617041-118.471207246617155-118.471207246617041-118.471207246616984-118.471207246617183-118.471207246616927-118.471207246616871-118.471207246617041-118.471207246616984Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.045987 0.045987 0 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.041076 0.041076000000000001 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.0e+00 1.0e+00 0.017655 0.017655000000000001 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.0e+00 1.0e+00 0.008410 0.0084100000000000008 0 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 1.8e-14 5.1e+00 -619.588154772236749 -619.58815477223629 0 -619.588154772237431-619.588154772236408-619.588154772237317-619.588154772236294-619.588154772236066-619.588154772237317-619.588154772236976-619.588154772225380-619.588154772227426-619.588154772230837-619.588154772226744-619.588154772232542-619.588154772227995-619.588154772236635-619.588154772234930-619.588154772237431-619.588154772225266-619.588154772234702-619.588154772236408-619.588154772229018-619.588154772236749-619.588154772236976-619.588154772237431-619.588154772238568Fist/regtest-7-2/UO2-4x4x4-fixd.inp
Fist/regtest-7-2/UO2-switch2binary_restart-1.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.426302152735047 -77.426302152735047 0 -77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735076-77.426302152734991-77.426302152735019-77.426302152734991-77.426302152734991-77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735076-77.426302152735047-77.426302152735047-77.426302152735019-77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735047Fist/regtest-7-2/UO2-switch2binary_restart-1.inp
Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 2.2e-15 1.0e+00 -77.379440574247923 -77.379440574247951 0 -77.379440574247937-77.379440574247909-77.379440574247923-77.379440574247923-77.379440574247909-77.379440574247951-77.379440574247951-77.379440574248093-77.379440574248122-77.379440574248108-77.379440574248122-77.379440574248122-77.379440574248108-77.379440574247937-77.379440574247951-77.379440574247937-77.379440574248093-77.379440574247951-77.379440574247937-77.379440574248079-77.379440574247937-77.379440574247923-77.379440574247937-77.379440574247923Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.372160495540030 -77.372160495540058 0 -77.372160495540072-77.372160495540044-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540086-77.372160495540030-77.372160495540044-77.372160495539987-77.372160495540001-77.372160495539973-77.372160495540044-77.372160495540058-77.372160495540058-77.372160495540086-77.372160495540015-77.372160495540086-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540044Fist/regtest-7-2/UO2-switch2binary_restart-3.inp
Fist/regtest-8/G87.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87.inp
Fist/regtest-8/G87_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87_2.inp
Fist/regtest-8/G96.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.136974966200E+01 -1.369749662 0 -0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01Fist/regtest-8/G96.inp
Fist/regtest-8/G96_ei_scale.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145768067252E+01 -1.45768067252 0 -0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01Fist/regtest-8/G96_ei_scale.inp
Fist/regtest-8/water.inp 2 9.0e-12 4.6e-12 2.0e+00 -2.17671791223e-05 -2.17671791223e-05 0 -0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04Fist/regtest-8/water.inp
Fist/regtest-8/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.210987116850E-02 0.0021098711685000001 0 0.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-02Fist/regtest-8/water_2.inp
Fist/regtest-8/water_vel.inp 2 6.0e-12 3.1e-12 2.0e+00 0.000326955141886 0.00032695514188700001 0 0.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-03Fist/regtest-8/water_vel.inp
Fist/regtest-9/H2O-32_NPT_CVSR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.599486060226E+00 -0.59948606022600004 0 -0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00Fist/regtest-9/H2O-32_NPT_CVSR.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.598703932963E+00 -0.59870393296299995 0 -0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609158139561E+00 -0.60915813956099996 0 -0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp
Fist/regtest-9/H2O-32_NPT_CVSR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.603458129778E+00 -0.60345812977799995 0 -0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00Fist/regtest-9/H2O-32_NPT_CVSR_R.inp
Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606158760439E+00 -0.60615876043899997 0 -0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp
Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494369558E+00 -0.59449436955799995 0 -0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494370364E+00 -0.59449437036399999 0 -0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441280362084E+00 -0.44128036208400001 0 -0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608903932690E+00 -0.60890393268999998 0 -0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp
Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606477300601E+00 -0.60647730060100002 0 -0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00-0.606477300601E+00Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606477301121E+00 -0.60647730112099996 0 -0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00-0.606477301121E+00Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.041088956064663 -0.041088956064663 0 -0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663-0.041088956064663Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.047447252649433 -0.047447252649433003 0 -0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433-0.047447252649433Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.057521492659697 -0.057521492659696999 0 -0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697-0.057521492659697Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.063879789065085 -0.063879789065084999 0 -0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085-0.063879789065085Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.025787659679435 -0.025787659679434999 0 -0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435-0.025787659679435Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.032141340839903 -0.032141340839902999 0 -0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903-0.032141340839903Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.042220196274469 -0.042220196274468998 0 -0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469-0.042220196274469Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.048573877255555 -0.048573877255555002 0 -0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555-0.048573877255555Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023142340851516 -0.023142340851516001 0 -0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516-0.023142340851516Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.029492689748857 -0.029492689748857 0 -0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857-0.029492689748857Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.039574877446549 -0.039574877446549001 0 -0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549-0.039574877446549Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.045925226164509 -0.045925226164509003 0 -0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509-0.045925226164509Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023056350669822 -0.023056350669822 0 -0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822-0.023056350669822Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.029406554051603 -0.029406554051603001 0 -0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603-0.029406554051603Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.039488887264855 -0.039488887264854999 0 -0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855-0.039488887264855Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.045839090467255 -0.045839090467254998 0 -0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255-0.045839090467255Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.027340872855647 -0.027340872855647 0 -0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647-0.027340872855647Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.031582460516117 -0.031582460516117003 0 -0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117-0.031582460516117Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.031580322453294 -0.031580322453294001 0 -0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294-0.031580322453294Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.035821910024322 -0.035821910024322001 0 -0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322-0.035821910024322Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.012039576470418 -0.012039576470417999 0 -0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418-0.012039576470418Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016276548706587 -0.016276548706586999 0 -0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587-0.016276548706587Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016279026068066 -0.016279026068065999 0 -0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066-0.016279026068066Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.020515998214792 -0.020515998214792001 0 -0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792-0.020515998214792Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.009394257642499 -0.0093942576424989998 0 -0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499-0.009394257642499Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013627897615541 -0.013627897615541 0 -0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541-0.013627897615541Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013633707240146 -0.013633707240146 0 -0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146-0.013633707240146Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017867347123746 -0.017867347123746002 0 -0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746-0.017867347123746Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.009308267460805 -0.0093082674608050003 0 -0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805-0.009308267460805Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013541761918287 -0.013541761918287 0 -0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287-0.013541761918287Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013547717058452 -0.013547717058451999 0 -0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452-0.013547717058452Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017781211426492 -0.017781211426492 0 -0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492-0.017781211426492Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.018760891088475 -0.018760891088475 0 -0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475-0.018760891088475Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.019827415407600 -0.0198274154076 0 -0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600-0.019827415407600Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.020226465296415 -0.020226465296414999 0 -0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415-0.020226465296415Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.021292989615903 -0.021292989615903 0 -0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903-0.021292989615903Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.003459594703247 -0.003459594703247 0 -0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247-0.003459594703247Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.004521503598070 -0.0045215035980700003 0 -0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070-0.004521503598070Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.004925168911187 -0.0049251689111869997 0 -0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187-0.004925168911187Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005987077806373 -0.005987077806373 0 -0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373-0.005987077806373Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000814275875328 -0.00081427587532800002 0 -0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328-0.000814275875328Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001872852507024 -0.001872852507024 0 -0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024-0.001872852507024Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002279850083268 -0.0022798500832680001 0 -0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268-0.002279850083268Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.003338426715327 -0.0033384267153270001 0 -0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327-0.003338426715327Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3.0e-12 1.4e-12 2.2e+00 -0.000728285693633 -0.00072828569363299995 0 -0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693634-0.000728285693633-0.000728285693633-0.000728285693633-0.000728285693633Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001786716809771 -0.0017867168097710001 0 -0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771-0.001786716809771Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002193859901574 -0.0021938599015740002 0 -0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574-0.002193859901574Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.003252291018073 -0.0032522910180730002 0 -0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073-0.003252291018073Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.015365331029956 -0.015365331029956001 0 -0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956-0.015365331029956Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013785969306494 -0.013785969306494001 0 -0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494-0.013785969306494Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.015365331029952 -0.015365331029952 0 -0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952-0.015365331029952Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.013785969306490 -0.01378596930649 0 -0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490-0.013785969306490Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000064034644727 -6.4034644726999995e-05 0 -0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727-0.000064034644727Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001519942503036 0.001519942503036 0 0.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.0015199425030360.001519942503036Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000064034644724 -6.4034644723999994e-05 0 -0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724-0.000064034644724Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001519942503040 0.0015199425030400001 0 0.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.0015199425030400.001519942503040Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002581284183192 0.0025812841831919999 0 0.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.0025812841831920.002581284183192Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004168593594083 0.0041685935940829998 0 0.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.0041685935940830.004168593594083Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002581284183195 0.0025812841831950001 0 0.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.0025812841831950.002581284183195Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004168593594086 0.004168593594086 0 0.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.0041685935940860.004168593594086Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002667274364886 0.0026672743648860002 0 0.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.0026672743648860.002667274364886Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004254729291336 0.0042547292913360001 0 0.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.0042547292913360.004254729291336Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002667274364889 0.002667274364889 0 0.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.0026672743648890.002667274364889Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp
Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0e-14 0.0e+00 1.0e+00 0.004254729291340 0.0042547292913400004 0 0.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.0042547292913400.004254729291340Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.041787424987134 -0.041787424987134003 0 -0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134-0.041787424987134Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4.0e-14 0.0e+00 4.0e+00 -0.051399456590101 -0.051399456590100999 0 -0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101-0.051399456590101Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.058213303930123 -0.058213303930123 0 -0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123-0.058213303930123Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3.0e-14 0.0e+00 3.0e+00 -0.067825285296427 -0.067825285296426993 0 -0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427-0.067825285296427Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.026486128601906 -0.026486128601905998 0 -0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906-0.026486128601906Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6.0e-14 0.0e+00 6.0e+00 -0.036093544780570 -0.036093544780570003 0 -0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570-0.036093544780570Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.042912007544895 -0.042912007544894999 0 -0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895-0.042912007544895Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.052519373486897 -0.052519373486897003 0 -0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897-0.052519373486897Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023840809773987 -0.023840809773987 0 -0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987-0.023840809773987Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.033444893689524 -0.033444893689523997 0 -0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524-0.033444893689524Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.040266688716976 -0.040266688716976001 0 -0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976-0.040266688716976Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.049870722395851 -0.049870722395850997 0 -0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851-0.049870722395851Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023754819592293 -0.023754819592292999 0 -0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293-0.023754819592293Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.033358757992271 -0.033358757992270997 0 -0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271-0.033358757992271Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5.0e-14 2.5e-14 2.0e+00 -0.040180698535282 -0.040180698535282 0 -0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535282-0.040180698535281-0.040180698535281-0.040180698535282-0.040180698535281-0.040180698535282Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.049784586698598 -0.049784586698597998 0 -0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598-0.049784586698598Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.028039341778118 -0.028039341778117999 0 -0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118-0.028039341778118Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.035534664456785 -0.035534664456784999 0 -0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785-0.035534664456785Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.032272133723720 -0.032272133723720002 0 -0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720-0.032272133723720Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.039767406255664 -0.039767406255664002 0 -0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664-0.039767406255664Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.012738045392889 -0.012738045392889001 0 -0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889-0.012738045392889Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1.0e-13 4.9e-14 2.0e+00 -0.020228752647254 -0.020228752647254 0 -0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647255-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254-0.020228752647254Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016970837338492 -0.016970837338492001 0 -0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492-0.016970837338492Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.024461494446134 -0.024461494446134002 0 -0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134-0.024461494446134Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010092726564970 -0.010092726564969999 0 -0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970-0.010092726564970Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017580101556208 -0.017580101556208001 0 -0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208-0.017580101556208Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.014325518510573 -0.014325518510572999 0 -0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573-0.014325518510573Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.021812843355088 -0.021812843355087999 0 -0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088-0.021812843355088Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010006736383276 -0.010006736383276 0 -0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276-0.010006736383276Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017493965858955 -0.017493965858955001 0 -0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955-0.017493965858955Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1.0e-13 0.0e+00 1.0e+01 -0.014239528328878001 -0.014239528328878001 0 -0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878-0.014239528328878Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.021726707657834 -0.021726707657834 0 -0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834-0.021726707657834Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.019459360010946 -0.019459360010946 0 -0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946-0.019459360010946Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.023779619348268 -0.023779619348268 0 -0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268-0.023779619348268Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.020918276566842 -0.020918276566842 0 -0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842-0.020918276566842Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.025238485847246 -0.025238485847246001 0 -0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246-0.025238485847246Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.004158063625718 -0.004158063625718 0 -0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718-0.004158063625718Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.008473707538738 -0.0084737075387380009 0 -0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738-0.008473707538738Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005616980181613 -0.0056169801816130004 0 -0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613-0.005616980181613Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.009932574037716 -0.009932574037716 0 -0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716-0.009932574037716Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001512744797799 -0.0015127447977989999 0 -0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799-0.001512744797799Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005825056447692 -0.0058250564476920001 0 -0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692-0.005825056447692Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002971661353694 -0.0029716613536939999 0 -0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694-0.002971661353694Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.007283922946670 -0.0072839229466700002 0 -0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670-0.007283922946670Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0e-12 7.0e-13 1.4e+00 -0.001426754616104 -0.001426754616104 0 -0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616105-0.001426754616104-0.001426754616104-0.001426754616104-0.001426754616104Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005738920750438 -0.0057389207504379997 0 -0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438-0.005738920750438Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002885671172000 -0.002885671172 0 -0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000-0.002885671172000Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.007197787249416 -0.0071977872494159998 0 -0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416-0.007197787249416Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016063799952427 -0.016063799952426999 0 -0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427-0.016063799952427Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017738173247161 -0.017738173247160999 0 -0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161-0.017738173247161Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.016057142300378 -0.016057142300378 0 -0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378-0.016057142300378Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.017731465537833 -0.017731465537832999 0 -0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833-0.017731465537833Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000762503567198 -0.00076250356719800003 0 -0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198-0.000762503567198Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002432261437631 -0.0024322614376309998 0 -0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631-0.002432261437631Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000755845915150 -0.00075584591515000005 0 -0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002425553728303 -0.0024255537283029999 0 -0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001882815260721 0.0018828152607210001 0 0.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.001882815260721Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000216389653415 0.000216389653415 0 0.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.000216389653415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001889472912769 0.001889472912769 0 0.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.001889472912769Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9.0e-12 0.0e+00 9.0e+02 0.000223097362743 0.00022309736274300001 0 0.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.000223097362743Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001968805442415 0.0019688054424150002 0 0.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.001968805442415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000302525350669 0.00030252535066900002 0 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001975463094463 0.0019754630944630001 0 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000309233059997 0.000309233059997 0 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
Fist/regtest-field/efield_md.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-field/efield_md.inp
Fist/regtest-gal19/test_gal.inp 11 8.0e-12 4.6e-14 1.7e+02 -2.717713309171477 -2.71771330917147 0 -2.717713309171431-2.717713309171477-2.717713309171448-2.717713309171484-2.717713309171487-2.717713309171470-2.717713309171384-2.717713309171470-2.717713309171402-2.717713309171345-2.717713309171434-2.717713309171494-2.717713309171423-2.717713309171445-2.717713309171534-2.717713309171498-2.717713309171470-2.717713309171477-2.717713309171470-2.717713309171515-2.717713309171367-2.717713309171491-2.717713309171448-2.717713309171473Fist/regtest-gal19/test_gal.inp
Fist/regtest-gauss/g_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002890736790409 0.0028907367904090001 0 0.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.002890736790409Fist/regtest-gauss/g_d.g_d.inp
Fist/regtest-gauss/g_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/g_d.p_d.inp
Fist/regtest-gauss/gc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.195304427242750 -0.19530442724274999 0 -0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750Fist/regtest-gauss/gc_.gcd.inp
Fist/regtest-gauss/gc_.gq_.inp 11 1.0e-14 4.2e-15 1.0e+00 -0.240496263356153 -0.24049626335615201 0 -0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356153-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152Fist/regtest-gauss/gc_.gq_.inp
Fist/regtest-gauss/gc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/gc_.pcd.inp
Fist/regtest-gauss/gcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.237489897094127 -0.23748989709412699 0 -0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127Fist/regtest-gauss/gcd.gcd.inp
Fist/regtest-gauss/gcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/gcd.pcd.inp
Fist/regtest-gauss/gss-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.141427140569007 -0.14142714056900699 0 -0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007Fist/regtest-gauss/gss-gss.inp
Fist/regtest-gauss/gss-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.178953914220066 -0.17895391422006601 0 -0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066Fist/regtest-gauss/gss-gsscs.inp
Fist/regtest-gauss/gss-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.166636417376163 -0.166636417376163 0 -0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163Fist/regtest-gauss/gss-pntcs.inp
Fist/regtest-gauss/gsscs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.157193249321371 -0.15719324932137099 0 -0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371Fist/regtest-gauss/gsscs-gsscs.inp
Fist/regtest-gauss/p_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/p_d.g_d.inp
Fist/regtest-gauss/p_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003912081049702 0.0039120810497019999 0 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702Fist/regtest-gauss/p_d.p_d.inp
Fist/regtest-gauss/pc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/pc_.gcd.inp
Fist/regtest-gauss/pc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.212546527552354 -0.21254652755235401 0 -0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354Fist/regtest-gauss/pc_.gq_.inp
Fist/regtest-gauss/pc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.190337985083343 -0.19033798508334299 0 -0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343Fist/regtest-gauss/pc_.pcd.inp
Fist/regtest-gauss/pc_.pq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.251871329336476 -0.25187132933647599 0 -0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476Fist/regtest-gauss/pc_.pq_.inp
Fist/regtest-gauss/pcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/pcd.gcd.inp
Fist/regtest-gauss/pcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.247802765044786 -0.24780276504478599 0 -0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786Fist/regtest-gauss/pcd.pcd.inp
Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.191065289715061 -0.19106528971506101 0 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.213789292944910 -0.21378929294491 0 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910Fist/regtest-gauss/pnt-gsscs.inp
Fist/regtest-gauss/pnt-pnt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.205901899421172 -0.20590189942117201 0 -0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172Fist/regtest-gauss/pnt-pnt.inp
Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206857725628395 -0.20685772562839499 0 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206348926910702 -0.206348926910702 0 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.202570939121215 -0.20257093912121499 0 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 6.8e-15 1.0e+00 -35.644084174653557 -35.644084174653571 0 -35.644084174653543-35.644084174653536-35.644084174653528-35.644084174653543-35.644084174653528-35.644084174653571-35.644084174653578-35.644084174653734-35.644084174653770-35.644084174653727-35.644084174653798-35.644084174653813-35.644084174653706-35.644084174653514-35.644084174653599-35.644084174653571-35.644084174653699-35.644084174653564-35.644084174653592-35.644084174653464-35.644084174653507-35.644084174653557-35.644084174653528-35.644084174653507Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp 11 8.0e-10 3.9e-10 2.0e+00 -35.644084152053679 -35.644084152089498 0 -35.644084151569253-35.644084151871439-35.644084165090106-35.644084165433441-35.644084165455716-35.644084151996871-35.644084151223169-35.644084151321287-35.644084151740444-35.644084165952535-35.644084165940548-35.644084165597206-35.644084165885261-35.644084152089498-35.644084152056138-35.644084166073171-35.644084151004044-35.644084152111624-35.644084165294558-35.644084165023578-35.644084152085163-35.644084151720620-35.644084152014763-35.644084165619937Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1.0e-11 7.2e-14 1.4e+02 -35.644084203937524 -35.644084203938569 0 -35.644084203938711-35.644084203937837-35.644084203938348-35.644084203938128-35.644084203939357-35.644084203938725-35.644084203938867-35.644084203938725-35.644084203939613-35.644084203937240-35.644084203935996-35.644084203938569-35.644084203938789-35.644084203938412-35.644084203938576-35.644084203938775-35.644084203939244-35.644084203938014-35.644084203939222-35.644084203937872-35.644084203938206-35.644084203938540-35.644084203938206-35.644084203937979Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 3.8e-10 5.2e+00 -35.644084203808582 -35.644084204190669 0 -35.644084201644034-35.644084203011566-35.644084205020611-35.644084200571712-35.644084193688528-35.644084195624075-35.644084204190669-35.644084195134795-35.644084205362340-35.644084204392897-35.644084204601896-35.644084204126436-35.644084205345031-35.644084204946815-35.644084204412039-35.644084190541307-35.644084204701123-35.644084204692511-35.644084203157576-35.644084203396190-35.644084194759913-35.644084204937847-35.644084196616681-35.644084205331886Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 1.0e-12 9.8e+01 -1210.562919201514887 -1210.5629192016509 0 -1210.562919202889361-1210.562919201007389-1210.562919201012846-1210.562919200998749-1210.562919201003069-1210.562919201935983-1210.562919201650857-1210.562919201564910-1210.562919201429395-1210.562919200998977-1210.562919202491457-1210.562919202411194-1210.562919202048988-1210.562919202670855-1210.562919201022396-1210.562919202322291-1210.562919202258172-1210.562919201904833-1210.562919201590830-1210.562919201624027-1210.562919202801822-1210.562919200982833-1210.562919201595378-1210.562919201850718Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 5.3e-13 1.9e+02 -1210.460826328278017 -1210.4608263286116 0 -1210.460826328206622-1210.460826328403073-1210.460826328114763-1210.460826328334633-1210.460826328158419-1210.460826329237079-1210.460826329259135-1210.460826328920120-1210.460826328588155-1210.460826328174107-1210.460826328797793-1210.460826328709572-1210.460826328702524-1210.460826328255052-1210.460826328638859-1210.460826328664780-1210.460826328441271-1210.460826328856456-1210.460826329243218-1210.460826328611574-1210.460826328497888-1210.460826328547228-1210.460826328232997-1210.460826328712528Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 1.5e-13 6.6e+02 -1210.524637046745283 -1210.5246370469292 0 -1210.524637046959242-1210.524637046958105-1210.524637046951057-1210.524637046951966-1210.524637046954012-1210.524637046745283-1210.524637046908310-1210.524637046745283-1210.524637046913085-1210.524637046905809-1210.524637046929229-1210.524637046920361-1210.524637046914449-1210.524637046950829-1210.524637046930593-1210.524637046958560-1210.524637046745283-1210.524637046745283-1210.524637046745283-1210.524637046925591-1210.524637046909902-1210.524637046952876-1210.524637046953103-1210.524637046959242Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 4.2e-15 1.0e+00 -35.644084205321462 -35.644084205321633 0 -35.644084205321604-35.644084205321647-35.644084205321626-35.644084205321633-35.644084205321633-35.644084205321590-35.644084205321647-35.644084205321498-35.644084205321583-35.644084205321661-35.644084205321661-35.644084205321647-35.644084205321562-35.644084205321626-35.644084205321654-35.644084205321661-35.644084205321484-35.644084205321661-35.644084205321640-35.644084205321512-35.644084205321604-35.644084205321633-35.644084205321569-35.644084205321548Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 4.0e-15 1.0e+00 -35.644084205340675 -35.64408420534069 0 -35.644084205340604-35.644084205340683-35.644084205340690-35.644084205340668-35.644084205340718-35.644084205340690-35.644084205340803-35.644084205340690-35.644084205340711-35.644084205340775-35.644084205340633-35.644084205340832-35.644084205340683-35.644084205340704-35.644084205340718-35.644084205340675-35.644084205340803-35.644084205340704-35.644084205340704-35.644084205340661-35.644084205340597-35.644084205340711-35.644084205340690-35.644084205340704Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 4.0e-10 9.8e-15 4.0e+04 -35.644084195146633 -35.644084195146689 0 -35.644084195146689-35.644084195146682-35.644084195146625-35.644084195146718-35.644084195146640-35.644084195146696-35.644084195146675-35.644084195146760-35.644084195146661-35.644084195146888-35.644084195146689-35.644084195146704-35.644084195146888-35.644084195146711-35.644084195146732-35.644084195146739-35.644084195146341-35.644084195146682-35.644084195146732-35.644084195146924-35.644084195146640-35.644084195146654-35.644084195146661-35.644084195146760Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 3.0e-11 9.3e-12 3.2e+00 -35.644084204213243 -35.644084204187479 0 -35.644084203911376-35.644084204187479-35.644084204211339-35.644084204156869-35.644084204000798-35.644084204258867-35.644084204096558-35.644084204256906-35.644084204260814-35.644084204072023-35.644084204015471-35.644084204190904-35.644084204228754-35.644084204228633-35.644084204224818-35.644084204146836-35.644084204264431-35.644084204127495-35.644084204251314-35.644084203856977-35.644084203865688-35.644084204264360-35.644084204099570-35.644084204105738Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 1.5e-09 2.7e+00 -35.644084195558335 -35.644084191461737 0 -35.644084138890605-35.644084184993446-35.644084198733445-35.644084195476808-35.644084197223989-35.644084165107628-35.644084151859524-35.644084191275923-35.644084189579829-35.644084191461737-35.644084173355758-35.644084196548590-35.644084189668185-35.644084194286279-35.644084172849006-35.644084194370201-35.644084197374404-35.644084182848360-35.644084203406457-35.644084197006421-35.644084192301158-35.644084194366805-35.644084190885607-35.644084189678097Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 4.3e-11 2.3e+00 -129.12247913626771 -129.12247913612123 0 -129.122479136021951-129.122479132242404-129.122479136674173-129.122479135340200-129.122479133598858-129.122479135873988-129.122479134169964-129.122479137187725-129.122479141639644-129.122479140726824-129.122479139066371-129.122479140684845-129.122479138541991-129.122479133450867-129.122479132203637-129.122479136610366-129.122479138908659-129.122479136121228-129.122479135684529-129.122479139747242-129.122479136551163-129.122479134659642-129.122479133720617-129.122479134929620Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 8.1e-11 4.9e+01 -129.05206532770148 -129.05206533142305 0 -129.052065330414678-129.052065333762698-129.052065324518537-129.052065334149063-129.052065338820569-129.052065325884968-129.052065329737076-129.052065335667521-129.052065332333939-129.052065329318395-129.052065332810542-129.052065325420898-129.052065320988845-129.052065331986370-129.052065329311972-129.052065336142419-129.052065335584359-129.052065330942412-129.052065328211825-129.052065329307027-129.052065339682940-129.052065333053605-129.052065323693228-129.052065331423051Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 5.7e-10 5.3e+00 -129.28637033131494 -129.28637032393698 0 -129.286370342178060-129.286370320034791-129.286370303701062-129.286370330177647-129.286370288519834-129.286370285699832-129.286370338556821-129.286370323936978-129.286370346701005-129.286370310369080-129.286370305854462-129.286370325783082-129.286370397056828-129.286370324215795-129.286370338584561-129.286370300701492-129.286370342563686-129.286370328213678-129.286370371602089-129.286370282654616-129.286370254226028-129.286370318234219-129.286370321394486-129.286370281145111Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 9.5e-13 3.2e+03 -129.23692670296523 -129.23692670288159 0 -129.236926702909415-129.236926702919760-129.236926702881590-129.236926702926667-129.236926702906970-129.236926702871813-129.236926702825542-129.236926702891424-129.236926702778760-129.236926702759433-129.236926702772791-129.236926702771626-129.236926702814344-129.236926702888326-129.236926702905663-129.236926702860444-129.236926702895147-129.236926702832591-129.236926702840265-129.236926702871614-129.236926702851548-129.236926702896312-129.236926702888667-129.236926702898643Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 9.5e-10 4.2e+00 -129.28637032411459 -129.28637032937951 0 -129.286370318292995-129.286370329379508-129.286370375172282-129.286370313889535-129.286370319123677-129.286370310990463-129.286370309777396-129.286370334961902-129.286370362841893-129.286370348606880-129.286370336745989-129.286370336171103-129.286370333440345-129.286370330705324-129.286370325529020-129.286370339793251-129.286370280744933-129.286370302074374-129.286370206575668-129.286370380658923-129.286370224937684-129.286370329621690-129.286370344551841-129.286370294744785Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 8.1e-12 1.2e+00 -129.28636945323004 -129.28636945360486 0 -129.286369453732306-129.286369453487765-129.286369453579709-129.286369453615549-129.286369453708716-129.286369453604863-129.286369453702292-129.286369452967278-129.286369452893496-129.286369452551611-129.286369452857286-129.286369453043790-129.286369452715320-129.286369453596393-129.286369453613219-129.286369453634791-129.286369453146165-129.286369453653464-129.286369453605744-129.286369453095205-129.286369453754929-129.286369453755412-129.286369453567261-129.286369453613787Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 7.6e-14 1.3e+00 -129.03437105082563 -129.03437105082844 0 -129.034371050829861-129.034371050829463-129.034371050830572-129.034371050829549-129.034371050828810-129.034371050828213-129.034371050828099-129.034371050819942-129.034371050823438-129.034371050822557-129.034371050822642-129.034371050820454-129.034371050823779-129.034371050830032-129.034371050829435-129.034371050827758-129.034371050818578-129.034371050830885-129.034371050828440-129.034371050823637-129.034371050828952-129.034371050829520-129.034371050829293-129.034371050829549Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 1.3e-09 1.5e+00 -129.2369243617301 -129.23692433419177 0 -129.236924333995717-129.236924326036558-129.236924309814356-129.236924333973946-129.236924323339764-129.236924338971249-129.236924330600914-129.236924477565083-129.236924504990753-129.236924475632492-129.236924457072490-129.236924500223864-129.236924492179412-129.236924328217270-129.236924334191770-129.236924337831567-129.236924475508260-129.236924361595129-129.236924336212837-129.236924432281796-129.236924331972119-129.236924331872075-129.236924332930073-129.236924320775358Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 1.3e-09 1.5e+00 -129.2369243617301 -129.23692433832466 0 -129.236924331695121-129.236924322615238-129.236924338324656-129.236924340357888-129.236924337084645-129.236924338971249-129.236924320799574-129.236924477565083-129.236924487494008-129.236924475591508-129.236924487378161-129.236924489661419-129.236924487554830-129.236924327524832-129.236924330144717-129.236924320230059-129.236924475508260-129.236924361595129-129.236924336212837-129.236924510288873-129.236924316378634-129.236924334147147-129.236924329603596-129.236924341703570Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 7.7e-09 2.6e+00 -129.22195126442756 -129.22195126918851 0 -129.221950279021826-129.221951274340341-129.221951280081441-129.221951269188509-129.221951268791798-129.221951288037928-129.221950279034616-129.221951272476787-129.221950278990590-129.221951289211376-129.221951285251976-129.221950279005057-129.221951283080557-129.221951278993089-129.221951273066708-129.221950279003437-129.221950279047462-129.221950279043426-129.221950279004488-129.221951264968766-129.221951264601500-129.221951279574398-129.221950278989510-129.221951281245907Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 5.2e-14 1.9e+00 -129.12318608682179 -129.12318608682207 0 -129.123186086822074-129.123186086822727-129.123186086817896-129.123186086819061-129.123186086824234-129.123186086817526-129.123186086816190-129.123186086817185-129.123186086826024-129.123186086828724-129.123186086827076-129.123186086826706-129.123186086825029-129.123186086819771-129.123186086820624-129.123186086819771-129.123186086826024-129.123186086816133-129.123186086819999-129.123186086828326-129.123186086823267-129.123186086820397-129.123186086823750-129.123186086819715Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 7.7e-10 2.6e+00 -129.28637032103501 -129.28637030661679 0 -129.286370317566991-129.286370304704519-129.286370280885194-129.286370283478391-129.286370331132929-129.286370310990463-129.286370306616789-129.286370334961902-129.286370335472128-129.286370296301243-129.286370346513024-129.286370336223683-129.286370278785938-129.286370308159064-129.286370291777530-129.286370302745325-129.286370280744933-129.286370302074374-129.286370206575668-129.286370347215836-129.286370314966319-129.286370310716478-129.286370338718598-129.286370303544544Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 1.9e-15 1.0e+00 -34.187394923767854 -34.187394923767854 0 -34.187394923767854-34.187394923767854-34.187394923767854-34.187394923767854-34.187394923767854-34.187394923767854-34.187394923767854-34.187394923767918-34.187394923767897-34.187394923767918-34.187394923767904-34.187394923767897-34.187394923767918-34.187394923767847-34.187394923767854-34.187394923767869-34.187394923767918-34.187394923767862-34.187394923767847-34.187394923767840-34.187394923767847-34.187394923767854-34.187394923767847-34.187394923767847Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2.0e-08 1.1e-08 1.8e+00 -34.187395701823966 -34.18739570172594 0 -34.187395699110496-34.187395701706954-34.187395701747754-34.187395316726011-34.187395701672877-34.187395701865341-34.187395580330417-34.187395842044189-34.187395702208811-34.187395702082128-34.187395341132579-34.187395701725940-34.187395342333446-34.187395701581956-34.187395462961874-34.187395715800079-34.187395701736243-34.187395701831527-34.187395703952291-34.187395701182353-34.187395758547467-34.187395710621885-34.187395701596259-34.187395702067896Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2.0e-12 2.9e-13 7.0e+00 -34.187395859433593 -34.187395859434773 0 -34.187395859430431-34.187395859434773-34.187395859426410-34.187395859443058-34.187395859442482-34.187395859438496-34.187395859441573-34.187395859444564-34.187395859426815-34.187395859442042-34.187395859429536-34.187395859439334-34.187395859437345-34.187395859425926-34.187395859438197-34.187395859432286-34.187395859426736-34.187395859439093-34.187395859438467-34.187395859427198-34.187395859439924-34.187395859426701-34.187395859428598-34.187395859425912Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 7.7e-10 2.6e+00 -34.187395863249009 -34.187395865621767 0 -34.187395865621767-34.187395856318815-34.187395865672471-34.187395865700054-34.187395865844927-34.187395865596663-34.187395865631657-34.187395868287815-34.187395866891350-34.187395861533105-34.187395861459862-34.187395839268397-34.187395862043218-34.187395861494601-34.187395863654245-34.187395866740417-34.187395865632524-34.187395865652512-34.187395841696230-34.187395867488547-34.187395861933126-34.187395865860935-34.187395858313309-34.187395865567012Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.187395867233498 -34.187395867233505 0 -34.187395867233505-34.187395867233519-34.187395867233505-34.187395867233505-34.187395867233505-34.187395867233505-34.187395867233505-34.187395867233434-34.187395867233434-34.187395867233434-34.187395867233434-34.187395867233469-34.187395867233448-34.187395867233512-34.187395867233512-34.187395867233512-34.187395867233434-34.187395867233505-34.187395867233519-34.187395867233420-34.187395867233519-34.187395867233505-34.187395867233526-34.187395867233533Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 2.1e-15 1.0e+00 -34.187395869049013 -34.187395869049027 0 -34.187395869049027-34.187395869049048-34.187395869049041-34.187395869049041-34.187395869049055-34.187395869049027-34.187395869049027-34.187395869049006-34.187395869048956-34.187395869049020-34.187395869049006-34.187395869048999-34.187395869049020-34.187395869049027-34.187395869049041-34.187395869049055-34.187395869049013-34.187395869049055-34.187395869049034-34.187395869049006-34.187395869049048-34.187395869049041-34.187395869049034-34.187395869049055Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp 11 5.0e-11 2.4e-11 2.1e+00 -34.187395868578747 -34.187395868578939 0 -34.187395869391302-34.187395868578790-34.187395868578733-34.187395868578754-34.187395869389917-34.187395868578726-34.187395868578818-34.187395868578818-34.187395869390450-34.187395869391437-34.187395868578776-34.187395868578939-34.187395869390230-34.187395869390706-34.187395869389547-34.187395869392098-34.187395869391366-34.187395868578783-34.187395868578712-34.187395868578704-34.187395869389981-34.187395869392027-34.187395869392176-34.187395868578825Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.18739586621215 -34.187395866212171 0 -34.187395866212185-34.187395866212235-34.187395866212206-34.187395866212185-34.187395866212150-34.187395866212206-34.187395866212164-34.187395866212150-34.187395866212178-34.187395866212142-34.187395866212199-34.187395866212121-34.187395866212150-34.187395866212178-34.187395866212164-34.187395866212206-34.187395866212128-34.187395866212206-34.187395866212171-34.187395866212086-34.187395866212150-34.187395866212171-34.187395866212178-34.187395866212142Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 1.1e-09 3.6e+00 -34.187395819688689 -34.187395813323938 0 -34.187395816886593-34.187395813323938-34.187395813179499-34.187395813371168-34.187395826717953-34.187395844213150-34.187395828086984-34.187395806512406-34.187395834215202-34.187395816341656-34.187395790298133-34.187395842512068-34.187395842864071-34.187395837539192-34.187395809079007-34.187395782968721-34.187395786430969-34.187395813070680-34.187395811836879-34.187395784863938-34.187395809005302-34.187395783583952-34.187395851599391-34.187395790005745Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_geo_opt_bfgs.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.165775691654950 -34.165775691654957 0 -34.165775691654950-34.165775691654957-34.165775691654972-34.165775691654950-34.165775691654950-34.165775691654950-34.165775691654957-34.165775691655028-34.165775691655007-34.165775691655021-34.165775691655043-34.165775691655021-34.165775691655007-34.165775691654964-34.165775691654950-34.165775691654936-34.165775691655021-34.165775691654957-34.165775691654950-34.165775691655000-34.165775691654957-34.165775691654957-34.165775691654957-34.165775691654950Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 5.4e-15 2.0e+00 -34.165775860241943 -34.165775860241965 0 -34.165775860241922-34.165775860241865-34.165775860241993-34.165775860241958-34.165775860241936-34.165775860241965-34.165775860241887-34.165775860241908-34.165775860242036-34.165775860242007-34.165775860242150-34.165775860241915-34.165775860241972-34.165775860241908-34.165775860242000-34.165775860242000-34.165775860242128-34.165775860241837-34.165775860241965-34.165775860242015-34.165775860241943-34.165775860242029-34.165775860241901-34.165775860241929Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-11 1.7e-15 1.0e+03 -34.165775838192260 -34.16577583819226 0 -34.165775838192225-34.165775838192239-34.165775838192268-34.165775838192239-34.165775838192260-34.165775838192225-34.165775838192239-34.165775838192246-34.165775838192282-34.165775838192275-34.165775838192282-34.165775838192303-34.165775838192282-34.165775838192253-34.165775838192268-34.165775838192218-34.165775838192317-34.165775838192310-34.165775838192268-34.165775838192317-34.165775838192225-34.165775838192225-34.165775838192253-34.165775838192275Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 1.5e-15 1.0e+00 -34.165775835825670 -34.16577583582567 0 -34.165775835825656-34.165775835825684-34.165775835825713-34.165775835825670-34.165775835825698-34.165775835825706-34.165775835825656-34.165775835825720-34.165775835825691-34.165775835825684-34.165775835825670-34.165775835825670-34.165775835825670-34.165775835825670-34.165775835825670-34.165775835825642-34.165775835825670-34.165775835825684-34.165775835825706-34.165775835825649-34.165775835825677-34.165775835825691-34.165775835825649-34.165775835825670Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 2.1e-15 1.0e+00 -34.165775670048319 -34.165775670048333 0 -34.165775670048319-34.165775670048340-34.165775670048355-34.165775670048347-34.165775670048326-34.165775670048333-34.165775670048312-34.165775670048305-34.165775670048319-34.165775670048347-34.165775670048376-34.165775670048404-34.165775670048291-34.165775670048347-34.165775670048305-34.165775670048333-34.165775670048347-34.165775670048340-34.165775670048291-34.165775670048369-34.165775670048312-34.165775670048298-34.165775670048291-34.165775670048319Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 1.8e-15 1.0e+00 -35.282422070543703 -35.282422070543703 0 -35.282422070543710-35.282422070543710-35.282422070543703-35.282422070543717-35.282422070543696-35.282422070543703-35.282422070543738-35.282422070543639-35.282422070543667-35.282422070543639-35.282422070543696-35.282422070543682-35.282422070543674-35.282422070543717-35.282422070543710-35.282422070543724-35.282422070543674-35.282422070543724-35.282422070543696-35.282422070543653-35.282422070543667-35.282422070543724-35.282422070543717-35.282422070543703Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 4.4e-15 2.0e+00 -35.282422123859703 -35.282422123859675 0 -35.282422123859739-35.282422123859746-35.282422123859718-35.282422123859668-35.282422123859625-35.282422123859703-35.282422123859668-35.282422123859661-35.282422123859625-35.282422123859803-35.282422123859753-35.282422123859831-35.282422123859561-35.282422123859639-35.282422123859710-35.282422123859675-35.282422123859781-35.282422123859689-35.282422123859696-35.282422123859668-35.282422123859675-35.282422123859675-35.282422123859654-35.282422123859618Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-12 4.4e-15 1.0e+02 -35.2824221258401 -35.2824221258401 0 -35.282422125840107-35.282422125840114-35.282422125840093-35.282422125840142-35.282422125840107-35.282422125840114-35.282422125840114-35.282422125839986-35.282422125840000-35.282422125840000-35.282422125840043-35.282422125839943-35.282422125840029-35.282422125840128-35.282422125840114-35.282422125840142-35.282422125840000-35.282422125840149-35.282422125840128-35.282422125839993-35.282422125840100-35.282422125840100-35.282422125840100-35.282422125840128Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 5.0e-15 1.0e+00 -35.282422125930793 -35.282422125930722 0 -35.282422125930701-35.282422125930673-35.282422125930687-35.282422125930701-35.282422125930729-35.282422125930708-35.282422125930729-35.282422125930886-35.282422125930900-35.282422125930871-35.282422125930886-35.282422125930871-35.282422125930829-35.282422125930715-35.282422125930722-35.282422125930715-35.282422125930871-35.282422125930736-35.282422125930715-35.282422125930808-35.282422125930701-35.282422125930715-35.282422125930715-35.282422125930701Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 1.6e-15 1.0e+00 -35.282422125160856 -35.282422125160906 0 -35.282422125160892-35.282422125160906-35.282422125160906-35.282422125160920-35.282422125160892-35.282422125160878-35.282422125160892-35.282422125160906-35.282422125160906-35.282422125160934-35.282422125160920-35.282422125160934-35.282422125160878-35.282422125160892-35.282422125160913-35.282422125160906-35.282422125160963-35.282422125160892-35.282422125160913-35.282422125160906-35.282422125160892-35.282422125160906-35.282422125160913-35.282422125160920Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 4.8e-15 1.0e+06 -136.663104867266583 -136.66310486726641 0 -136.663104867266355-136.663104867266441-136.663104867266981-136.663104867266412-136.663104867266782-136.663104867266242-136.663104867265929-136.663104867266384-136.663104867266497-136.663104867266753-136.663104867267066-136.663104867266469-136.663104867266128-136.663104867266554-136.663104867265844-136.663104867265901-136.663104867265758-136.663104867266298-136.663104867265929-136.663104867266526-136.663104867265787-136.663104867266412-136.663104867266696-136.663104867266668Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
Fist/regtest-plumed2/water.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000549916245559 -0.00054991624555900001 0 -0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559 Fist/regtest-plumed2/water.inp
Fist/regtest-pol/H2O-dimer-dangchang.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707149464407E-02 -0.0070714946440699998 0 -0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02Fist/regtest-pol/H2O-dimer-dangchang.inp
Fist/regtest-pol/H2OandI-dangchang.inp 2 8.0e-12 3.8e-12 2.1e+00 -2.64972264736 -2.64972264736 0 -0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01Fist/regtest-pol/H2OandI-dangchang.inp
Fist/regtest-pol/deca_cg.inp 11 1.0e-14 1.4e-15 1.0e+00 -0.710872118265617 -0.71087211826561703 0 -0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265617-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265618-0.710872118265616-0.710872118265618-0.710872118265617-0.710872118265617-0.710872118265617Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 1.2e-14 1.7e+00 -0.25277947127245998 -0.25277947127245698 0 -0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428773621 -0.092377428773620998 0 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428770884 -0.092377428770883993 0 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 6.8e-16 1.0e+00 1.310083443876858 1.310083443876858 0 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768591.3100834438768581.3100834438768581.3100834438768581.310083443876858Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.280532103030175 -0.28053210303017501 0 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.204261021617205 -0.204261021617205 0 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205Fist/regtest-pol/fli_small3.inp
Fist/regtest-pol/flibe.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117512040363E+01 -1.17512040363 0 -0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 3.1e-14 2.0e+00 -160.30385418395463 -160.30385418395474 0 -160.303854183954741-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954741-160.303854183949824-160.303854183949824-160.303854183949824-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183954741-160.303854183954741-160.303854183954741-160.303854183949824-160.303854183954741-160.303854183954797-160.303854183950023-160.303854183954797-160.303854183954769-160.303854183954741-160.303854183954741Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 1.7e-14 1.7e+00 -160.30385418386331 -160.30385418386408 0 -160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183864075-160.303854183864075-160.303854183861318-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075Fist/regtest-pol/nacl_sc.inp
Fist/regtest-pol/quartz_cg.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625643E+02 11.0910625643 0 0.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02Fist/regtest-pol/quartz_cg.inp
Fist/regtest-pol/quartz_sc.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625668E+02 11.0910625668 0 0.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+02Fist/regtest-pol/quartz_sc.inp
Fist/regtest-quip/Quip_Cu_LJ.inp 11 1.0e-14 0.0e+00 1.0e+00 1232949.871903293998912 1232949.871903294 0 1232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.871903293998912 1232949.8719032939989121232949.871903293998912 1232949.8719032939989121232949.871903293998912 1232949.8719032939989121232949.871903293998912 Fist/regtest-quip/Quip_Cu_LJ.inp
Fist/regtest-spgr/zro.inp 93 0.0e+00 0.0e+00 0.0e+00 14 14 0 14141414141414141414141414141414 1414141414 Fist/regtest-spgr/zro.inp
LIBTEST/dbcsr_blocks_01.inp 58 1.0e-14 1.8e-16 1.0e+00 20978908949.261906 20978908949.261906 0 20978908949.26190920978908949.261920978908949.261920978908949.261920978908949.261920978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190920978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.261909LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 2.0e-15 1.0e+00 21229174127.238159 21229174127.238159 0 21229174127.23815521229174127.238221229174127.238221229174127.238221229174127.238221229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815521229174127.23815521229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.238155LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 1.4e-15 1.0e+00 21561533688.640675 21561533688.640671 0 21561533688.64067121561533688.640721561533688.640721561533688.640721561533688.640721561533688.64067121561533688.64067121561533688.64067121561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067821561533688.64067121561533688.64067121561533688.64067121561533688.640671LIBTEST/dbcsr_blocks_03.inp
LIBTEST/dbcsr_blocks_04.inp 58 1.0e-14 2.0e-15 1.0e+00 21304439095.77774 21304439095.77774 0 21304439095.77774021304439095.777721304439095.777721304439095.777721304439095.777721304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774421304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.777740LIBTEST/dbcsr_blocks_04.inp
LIBTEST/dbcsr_blocks_05.inp 58 1.0e-14 1.8e-15 1.0e+00 21455488291.450737 21455488291.450737 0 21455488291.45073721455488291.450721455488291.450721455488291.450721455488291.450721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.450737LIBTEST/dbcsr_blocks_05.inp
LIBTEST/dbcsr_order_N.inp 58 1.0e-14 6.5e-15 1.0e+00 1910924.8949438382 1910924.8949438382 0 1910924.89494383821910924.894943841910924.894943841910924.894943841910924.894943841910924.89494383821910924.89494383821910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494383821910924.89494383821910924.89494383821910924.89494382591910924.89494383821910924.89494383821910924.89494382641910924.89494383821910924.89494383821910924.89494383821910924.8949438382LIBTEST/dbcsr_order_N.inp
LIBTEST/dbcsr_types_01.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241329272584373.292413272584373.292413272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335LIBTEST/dbcsr_types_01.inp
LIBTEST/dbcsr_types_02.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241329272584373.292413272584373.292413272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335LIBTEST/dbcsr_types_02.inp
LIBTEST/dbcsr_types_03.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241329272584373.292413272584373.292413272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335LIBTEST/dbcsr_types_03.inp
LIBTEST/dbcsr_types_04.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241329272584373.292413272584373.292413272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335LIBTEST/dbcsr_types_04.inp
LIBTEST/dbcsr_types_05.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241329272584373.292413272584373.292413272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335LIBTEST/dbcsr_types_05.inp
MC/regtest/GEMC_NVT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49803069 0.49803069 0 0.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.49803069MC/regtest/GEMC_NVT_box1.inp
MC/regtest/GEMC_NpT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49826574 0.49826574000000001 0 0.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.49826574MC/regtest/GEMC_NpT_box1.inp
MC/regtest/GEMC_swap_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55872200 0.55872200000000005 0 0.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.55872200MC/regtest/GEMC_swap_box1.inp
MC/regtest/MC_QS.inp 6 1.0e-14 0.0e+00 1.0e+00 -51.34794469 -51.347944689999999 0 -51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469MC/regtest/MC_QS.inp
MC/regtest/MC_QS_cluster.inp 1 1.0e-10 1.4e-15 1.0e+04 -123.507143733373496 -123.507143732835 0 -123.50714373283500-123.50714373283503-123.50714373283513-123.50714373283517-123.50714373283500-123.50714373283492-123.50714373283500-123.50714373283503-123.50714373283508-123.50714373283496-123.50714373283499-123.50714373283505-123.50714373283499-123.50714373283500-123.50714373283517-123.50714373283500-123.50714373283492-123.50714373283502-123.50714373283492-123.50714373283506-123.50714373283495-123.50714373283498-123.50714373283496-123.50714373283495MC/regtest/MC_QS_cluster.inp
MC/regtest/MC_QS_restart.inp 6 1.0e-14 0.0e+00 1.0e+00 -51.34909000 -51.349089999999997 0 -51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000MC/regtest/MC_QS_restart.inp
MC/regtest/canonical.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55333815 0.55333814999999997 0 0.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.55333815MC/regtest/canonical.inp
MC/regtest/canonical_bias.inp 6 1.0e-14 0.0e+00 1.0e+00 0.38566238 0.38566238000000003 0 0.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.38566238MC/regtest/canonical_bias.inp
MC/regtest/hmc.inp 6 1.0e-14 0.0e+00 1.0e+00 -2.49775342 -2.49775342 0 -2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342MC/regtest/hmc.inp
MC/regtest/virial.inp 12 1.0e-14 0.0e+00 1.0e+00 -.723498E+03 -723.49800000000005 0 -.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03MC/regtest/virial.inp
NEB/regtest-1/2gly_B-NEB.inp 10 3.0e-11 1.1e-11 2.6e+00 -0.25722568775297999 -0.25722568775215998 0 -0.25722568774958-0.25722568775182-0.25722568775173-0.25722568775073-0.25722568775073-0.25722568775511-0.25722568775302-0.25722568775511-0.25722568775245-0.25722568775352-0.25722568775293-0.25722568774930-0.25722568775118-0.25722568774923-0.25722568775244-0.25722568775304-0.25722568775253-0.25722568775097-0.25722568775334-0.25722568775293-0.25722568775216-0.25722568775141-0.25722568775055-0.25722568775198NEB/regtest-1/2gly_B-NEB.inp
NEB/regtest-1/2gly_CI-NEB.inp 10 5.0e-12 1.7e-12 2.9e+00 -0.18925537289823 -0.18925537289845001 0 -0.18925537289867-0.18925537289846-0.18925537289845-0.18925537289844-0.18925537289844-0.18925537289845-0.18925537289844-0.18925537289845-0.18925537289844-0.18925537289844-0.18925537289876-0.18925537289878-0.18925537289845-0.18925537289844-0.18925537289844-0.18925537289844-0.18925537289846-0.18925537289845-0.18925537289847-0.18925537289845-0.18925537289845-0.18925537289845-0.18925537289845-0.18925537289844NEB/regtest-1/2gly_CI-NEB.inp
NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 1.0e-03 1.9e+00 49.324084228911509 49.324084228912227 0 49.3240842289122349.2731937038331949.3240842289125049.3240842289125049.3240842289125049.3240842289144949.2731937038350649.3240842289144949.2731937038350649.3240842289118749.2731937038356749.2731937038356749.3240842289156049.3240842289140549.2731937038350649.2731937038350649.3240842289144749.3240842289121349.2731937038314449.3240842289142949.3240842289108049.2731937038327749.3240842289144549.32408422891445NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 2.6e-12 2.7e+00 0.38518828458623 0.38518828458658 0 0.385188284586930.385188284586580.385188284586580.385188284586580.385188284586580.385188284586590.385188284586580.385188284586590.385188284586580.385188284586570.385188284586090.385188284586090.385188284586590.385188284586580.385188284586580.385188284586580.385188284586580.385188284585590.385188284586590.385188284587550.385188284586580.385188284586590.385188284586570.38518828458657NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 1.8e-12 4.6e+00 -1.9198933736066299 -1.9198933736066199 0 -1.91989337360995-1.91989337360662-1.91989337360656-1.91989337360657-1.91989337360657-1.91989337360982-1.91989337360656-1.91989337360982-1.91989337360658-1.91989337360346-1.91989337360799-1.91989337360800-1.91989337360326-1.91989337360665-1.91989337360657-1.91989337360657-1.91989337360982-1.91989337360662-1.91989337360661-1.91989337360658-1.91989337360664-1.91989337360661-1.91989337360664-1.91989337360665NEB/regtest-2/2gly_DIIS-DNEB.inp
NEB/regtest-2/2gly_DIIS-NEB.inp 10 7.0e-12 3.5e-12 2.0e+00 -2.6272600252110601 -2.6272600252110299 0 -2.62726002520184-2.62726002521106-2.62726002521104-2.62726002521104-2.62726002521100-2.62726002520184-2.62726002521103-2.62726002520184-2.62726002521103-2.62726002522026-2.62726002521103-2.62726002521105-2.62726002522033-2.62726002521100-2.62726002521105-2.62726002521104-2.62726002520182-2.62726002521102-2.62726002521105-2.62726002521104-2.62726002521098-2.62726002521095-2.62726002521108-2.62726002521100NEB/regtest-2/2gly_DIIS-NEB.inp
NEB/regtest-2/2gly_DIIS-OEP-NEB.inp 10 2.0e-10 2.2e-11 9.2e+00 -1.27851383602517 -1.27851383604438 0 -1.27851383606358-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383604437-1.27851383604387-1.27851383604387-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383604438-1.27851383604437-1.27851383601672-1.27851383604388-1.27851383606750-1.27851383604438-1.27851383604388-1.27851383604438-1.27851383604438NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 4.0e-09 2.5e+00 -1.0649077579087201 -1.0649077579086601 0 -1.06490775486877-1.06490775790883-1.06490775790894-1.06490775790894-1.06490775790895-1.06490775790866-1.06490775360938-1.06490775790866-1.06490775360928-1.06490775790879-1.06490775750384-1.06490775750377-1.06490775790867-1.06490775446358-1.06490775360941-1.06490775360944-1.06490775790882-1.06490775819505-1.06490775790874-1.06490775790874-1.06490775790882-1.06490775790865-1.06490775762247-1.06490775762255NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 1.2e-10 4.0e+00 -0.92697352461672 -0.92697352460279003 0 -0.92697352468451-0.92697352460276-0.92697352460280-0.92697352460274-0.92697352460274-0.92697352460279-0.92697352471838-0.92697352460279-0.92697352471839-0.92697352460280-0.92697352458297-0.92697352458299-0.92697352460280-0.92697352466473-0.92697352471838-0.92697352471839-0.92697352460276-0.92697352461674-0.92697352460281-0.92697352460274-0.92697352460275-0.92697352460277-0.92697352458879-0.92697352458877NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 5.1e-13 2.0e+01 1.7582064129930699 1.75820641299356 0 1.758206412993551.758206412992981.758206412992671.758206412992671.758206412992671.758206412993691.758206412993561.758206412993691.758206412993561.758206412993551.758206412993831.758206412993831.758206412994281.758206412993561.758206412993561.758206412993551.758206412993691.758206412993831.758206412993571.758206412993271.758206412993561.758206412993991.758206412993551.75820641299355NEB/regtest-2/2gly_DIIS-SM.inp
NEB/regtest-3/2gly_IT-NEB-res.inp 10 7.0e-12 2.5e-12 2.8e+00 0.38518828458623 0.38518828458658 0 0.385188284586930.385188284586580.385188284586580.385188284586590.385188284586590.385188284586580.385188284586580.385188284586580.385188284586580.385188284586570.385188284586090.385188284586090.385188284586580.385188284586570.385188284586580.385188284586580.385188284586580.385188284585600.385188284586590.385188284587550.385188284586580.385188284586590.385188284586580.38518828458657NEB/regtest-3/2gly_IT-NEB-res.inp
NEB/regtest-3/2gly_IT-NEB.inp 10 4.0e-11 3.6e-12 1.1e+01 -0.25218198664331998 -0.25218198664306002 0 -0.25218198664279-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664307-0.25218198664362-0.25218198664362-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664398-0.25218198664306-0.25218198664214-0.25218198664306-0.25218198664306-0.25218198664307-0.25218198664307NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 2.5e-07 2.0e+00 -1.79824935465504 -1.7982493547903 0 -1.79824935462064-1.79824935454106-1.79824935458217-1.79824935515889-1.79824935474716-1.79824935493042-1.79824935516370-1.79824935492524-1.79824935432339-1.79824935497442-1.79824935434585-1.79824935398210-1.79824935394559-1.79824935533736-1.79824935486089-1.79824935490057-1.79824935523049-1.79824935368657-1.79824935448906-1.79824980260015-1.79824935481684-1.79824935585505-1.79824935479030-1.79824935412099NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 6.0e-07 1.7e+00 -1.7874528752835901 -1.7874528753105901 0 -1.78745287529753-1.78745287529844-1.78745287531059-1.78745287544719-1.78745287534229-1.78745287537804-1.78745287543911-1.78745287524476-1.78745287510232-1.78745287525265-1.78745287509676-1.78745287500150-1.78745287500597-1.78745287547052-1.78745287537446-1.78745287537079-1.78745287532426-1.78745287505909-1.78745287527007-1.78745395178843-1.78745287534820-1.78745287560954-1.78745287534777-1.78745287516694NEB/regtest-4/2gly_IT-NEB-CV.inp
NEB/regtest-4/NEB-MIXED.inp 10 8.0e-14 7.3e-15 8.0e+00 -25.757218922609201 -25.757218922609031 0 -25.75721892260903-25.75721892260899-25.75721892260902-25.75721892260902-25.75721892260903-25.75721892260921-25.75721892260903-25.75721892260921-25.75721892260903-25.75721892260905-25.75721892260902-25.75721892260899-25.75721892260902-25.75721892260914-25.75721892260893-25.75721892260906-25.75721892260920-25.75721892260919-25.75721892260922-25.75721892260900-25.75721892260900-25.75721892260908-25.75721892260902-25.75721892260900NEB/regtest-4/NEB-MIXED.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5.0e-06 1.8e-06 2.7e+00 -462.84445967163998 -462.84489388597439 0 -462.84448019791625-462.84554369860734-462.84517507261489-462.84528235038408-462.84567923947441-462.84464286960116-462.84489388597439-462.84464286960116-462.84470257704800-462.84460692838366-462.84507568477244-462.84492061927318-462.84569709267606-462.84559276473766-462.84482664368284-462.84468612544379-462.84444346893628-462.84450744334515-462.84419236463117-462.84511589908516-462.84405105588030-462.84571356387363-462.84553559239356-462.84562105295794NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp 10 1.0e-11 4.7e-12 2.1e+00 -462.84379294835571 -462.84379294944256 0 -462.84379294840801-462.84379295099467-462.84379295011695-462.84379295037394-462.84379295131475-462.84379294882041-462.84379294944256-462.84379294882041-462.84379294897053-462.84379294873071-462.84379294988366-462.84379294950759-462.84379295135585-462.84379295111046-462.84379294927822-462.84379294892886-462.84379294831325-462.84379294847747-462.84379294765131-462.84379294998149-462.84379294726199-462.84379295139735-462.84379295097608-462.84379295117816NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124841615E+04 3751.2484161500001 0 0.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+040.375124841615E+04NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp
NNP/regtest-1/H2O-64_C-NNP_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124235844E+04 3751.2423584399999 0 0.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+040.375124235844E+04NNP/regtest-1/H2O-64_C-NNP_MD.inp
NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124232248E+04 3751.24232248 0 0.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+040.375124232248E+04NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp
NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124124406E+04 3751.2412440600001 0 0.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+04NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp
NNP/regtest-1/H2O-64_NNP_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124218267E+04 3751.2421826700001 0 0.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+04NNP/regtest-1/H2O-64_NNP_MD.inp
NNP/regtest-1/H2O_C-NNP_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.586488095231E+02 58.648809523099999 0 0.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+020.586488095231E+02NNP/regtest-1/H2O_C-NNP_MD.inp
Pimd/regtest-1/h2o_pint_constraints_exact.inp 9 2.0e-14 9.7e-15 2.0e+00 2.8127812079331727E-003 0.002812781207933174 0 2.8127812079331740E-0032.812781207933174E-0032.812781207933174E-0032.812781207933174E-0032.812781207933174E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331467E-0032.8127812079331805E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-003Pimd/regtest-1/h2o_pint_constraints_exact.inp
Pimd/regtest-1/h2o_pint_constraints_nose.inp 9 2.0e-14 2.3e-15 2.0e+00 9.7527488124538198E-003 0.0097527488124538198 0 9.7527488124538198E-0039.752748812453820E-0039.752748812453820E-0039.752748812453820E-0039.752748812453820E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538007E-0039.7527488124538424E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-003Pimd/regtest-1/h2o_pint_constraints_nose.inp
Pimd/regtest-1/h2o_pint_exact_harm.inp 9 3.0e-14 8.1e-15 3.0e+00 2.8542777100474888E-003 0.0028542777100474962 0 2.8542777100474962E-0032.854277710047496E-0032.854277710047496E-0032.854277710047496E-0032.854277710047496E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474732E-0032.8542777100474866E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-003Pimd/regtest-1/h2o_pint_exact_harm.inp
Pimd/regtest-1/h2o_pint_fist_nose.inp 9 2.0e-14 5.7e-15 2.0e+00 1.0721132870718006E-002 0.01072113287071807 0 1.0721132870718070E-0021.072113287071807E-0021.072113287071807E-0021.072113287071807E-0021.072113287071807E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718070E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718056E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718034E-0021.0721132870718009E-0021.0721132870718077E-0021.0721132870718070E-0021.0721132870718077E-002Pimd/regtest-1/h2o_pint_fist_nose.inp
Pimd/regtest-1/h2o_pint_fist_nose_restart.inp 9 2.0e-14 3.4e-15 2.0e+00 1.0723685835629522E-002 0.010723685835629529 0 1.0723685835629502E-0021.072368583562953E-0021.072368583562953E-0021.072368583562953E-0021.072368583562953E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629510E-0021.0723685835629493E-0021.0723685835629502E-0021.0723685835629529E-0021.0723685835629529E-002Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nose.inp 9 1.0e-14 1.0e-15 1.0e+00 -17.129537082566628 -17.129537082566618 0 -17.129537082566618-17.1295370825666-17.1295370825666-17.1295370825666-17.1295370825666-17.129537082566618-17.129537082566618-17.129537082566621-17.129537082566618-17.129537082566621-17.129537082566618-17.129537082566618-17.129537082566618-17.129537082566625-17.129537082566614-17.129537082566621-17.129537082566614-17.129537082566618-17.129537082566621-17.129537082566603-17.129537082566618-17.129537082566621-17.129537082566625-17.129537082566621Pimd/regtest-1/h2o_pint_qs_nose.inp
Pimd/regtest-1/h2o_pint_qs_nose_restart.inp 9 2.0e-09 6.6e-12 3.0e+02 -17.1295368929579 -17.129536882732666 0 -17.129536882732669-17.1295368827327-17.1295368827327-17.1295368827327-17.1295368827327-17.129536882732666-17.129536882732666-17.129536882619863-17.129536882619867-17.129536882619870-17.129536882619867-17.129536882619867-17.129536882619863-17.129536882732669-17.129536882732669-17.129536882732669-17.129536882619860-17.129536882732666-17.129536882732666-17.129536882619856-17.129536882732666-17.129536882732673-17.129536882732676-17.129536882732666Pimd/regtest-1/h2o_pint_qs_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nve.inp 9 1.0e-14 3.3e-15 1.0e+00 -17.137404051037059 -17.137404051037045 0 -17.137404051037048-17.1374040510371-17.1374040510370-17.1374040510370-17.1374040510370-17.137404051037045-17.137404051037048-17.137404051037048-17.137404051037045-17.137404051037045-17.137404051037045-17.137404051037052-17.137404051037052-17.137404051037056-17.137404051037052-17.137404051037045-17.137404051037041-17.137404051037045-17.137404051037041-17.137404051037034-17.137404051037052-17.137404051037052-17.137404051037056-17.137404051037048Pimd/regtest-1/h2o_pint_qs_nve.inp
Pimd/regtest-1/h2o_pint_rpmd.inp 9 2.0e-14 2.1e-15 2.0e+00 1.1503487725277912E-002 0.011503487725277858 0 1.1503487725277858E-0021.150348772527786E-0021.150348772527786E-0021.150348772527786E-0021.150348772527786E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277857E-0021.1503487725277851E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-002Pimd/regtest-1/h2o_pint_rpmd.inp
Pimd/regtest-1/he32_only.inp 40 2.0e-14 1.4e-14 1.5e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544179E-005-2.141557592954404E-005-2.141557592954418E-005-2.141557592954418E-005-2.141557592954418E-005-2.1415575929544172E-005-2.1415575929544192E-005-2.1415575929544172E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544172E-005-2.1415575929544192E-005-2.1415575929544138E-005-2.1415575929543887E-005-2.1415575929544138E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005Pimd/regtest-1/he32_only.inp
Pimd/regtest-1/he32_only_restart.inp 40 2.0e-13 1.0e-13 2.0e+00 -1.4377236656991897E-005 -1.4377236656991902e-05 0 -1.4377236656991926E-005-1.437723665699335E-005-1.437723665699193E-005-1.437723665699193E-005-1.437723665699193E-005-1.4377236656991860E-005-1.4377236656991897E-005-1.4377236656991860E-005-1.4377236656991897E-005-1.4377236656991897E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991902E-005-1.4377236656991897E-005-1.4377236656991897E-005-1.4377236656991897E-005-1.4377236656991860E-005-1.4377236656991897E-005-1.4377236656991880E-005-1.4377236656992644E-005-1.4377236656991880E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005Pimd/regtest-1/he32_only_restart.inp
Pimd/regtest-1/water-in-helium-lastforce.inp 9 1.0e-13 2.9e-14 3.5e+00 1.0708166830830485E-003 0.0010708166830830544 0 1.0708166830830544E-0031.070816683083054E-0031.070816683083054E-0031.070816683083054E-0031.070816683083054E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830645E-0031.0708166830830596E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-003Pimd/regtest-1/water-in-helium-lastforce.inp
Pimd/regtest-1/water-in-helium-restart.inp 9 1.0e-13 3.3e-14 3.0e+00 1.0716120146125518E-003 0.0010716120146125447 0 1.0716120146125447E-0031.071612014612534E-0031.071612014612545E-0031.071612014612545E-0031.071612014612545E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125800E-0031.0716120146125410E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-003Pimd/regtest-1/water-in-helium-restart.inp
Pimd/regtest-1/water-in-helium.inp 9 7.0e-14 3.0e-15 7.0e+00 1.0717546824070511E-003 0.0010717546824070656 0 1.0717546824070656E-0031.071754682407065E-0031.071754682407066E-0031.071754682407066E-0031.071754682407066E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070667E-0031.0717546824070623E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-003Pimd/regtest-1/water-in-helium.inp
Pimd/regtest-2/centroid_velocity_init.inp 9 1.0e-14 1.2e-15 1.0e+00 0.32999751991202331 0.32999751991202309 0 0.329997519912023090.3299975199120230.3299975199120230.3299975199120230.3299975199120230.329997519912023250.329997519912023140.329997519912023250.329997519912023140.329997519912023090.329997519912023140.329997519912023090.329997519912023090.329997519912023090.329997519912023140.329997519912023140.329997519912023250.329997519912023090.329997519912023250.329997519912023470.329997519912023310.329997519912023090.329997519912023090.32999751991202314Pimd/regtest-2/centroid_velocity_init.inp
Pimd/regtest-2/he32_density.inp 40 2.0e-14 1.4e-14 1.5e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544179E-005-2.141557592954404E-005-2.141557592954418E-005-2.141557592954418E-005-2.141557592954418E-005-2.1415575929544172E-005-2.1415575929544192E-005-2.1415575929544172E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544172E-005-2.1415575929544192E-005-2.1415575929544138E-005-2.1415575929543887E-005-2.1415575929544138E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005Pimd/regtest-2/he32_density.inp
Pimd/regtest-2/he32_only_worm.inp 40 1.0e-11 6.6e-16 1.0e+03 3.2848032583585659E-004 0.00032848032583585626 0 3.2848032583585626E-0043.284803258358563E-0043.284803258358563E-0043.284803258358563E-0043.284803258358563E-0043.2848032583585637E-0043.2848032583585626E-0043.2848032583585637E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585637E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585648E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-004Pimd/regtest-2/he32_only_worm.inp
Pimd/regtest-2/he32_only_worm_restart.inp 40 1.0e-11 3.5e-16 1.0e+03 3.1056893819001927E-004 0.00031056893819001905 0 3.1056893819001905E-0043.105689381900191E-0043.105689381900191E-0043.105689381900191E-0043.105689381900191E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001894E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-004Pimd/regtest-2/he32_only_worm_restart.inp
Pimd/regtest-2/w512_pint_gle.inp 9 3.0e-13 4.2e-14 7.2e+00 -3.5646497002020765 -3.564649700202152 0 -3.5646497002022088-3.56464970020226-3.56464970020220-3.56464970020226-3.56464970020228-3.5646497002020938-3.5646497002021875-3.5646497002020938-3.5646497002021023-3.5646497002020952-3.5646497002021520-3.5646497002022088-3.5646497002021218-3.5646497002021591-3.5646497002020809-3.5646497002021307-3.5646497002020956-3.5646497002020596-3.5646497002020774-3.5646497002022253-3.5646497002021200-3.5646497002022799-3.5646497002022586-3.5646497002023012Pimd/regtest-2/w512_pint_gle.inp
Pimd/regtest-2/w512_pint_nose.inp 9 8.0e-14 1.4e-14 5.9e+00 9.5780711530210407 9.5780711530209359 0 9.57807115302096089.578071153020909.578071153020919.578071153020929.578071153020979.57807115302102129.57807115302096979.57807115302102129.57807115302096979.57807115302083479.57807115302086669.57807115302094669.57807115302090399.57807115302088979.57807115302090399.57807115302080629.57807115302102129.57807115302103909.57807115302102129.57807115302086499.57807115302093599.57807115302103189.57807115302091469.5780711530209217Pimd/regtest-2/w512_pint_nose.inp
Pimd/regtest-2/w512_pint_piglet.inp 9 1.0e-11 8.3e-15 1.0e+03 218.99114652708764 218.99114652708664 0 218.99114652708664218.991146527087218.991146527087218.991146527087218.991146527087218.99114652708562218.99114652708721218.99114652708562218.99114652708661218.99114652708826218.99114652708724218.99114652708593218.99114652708658218.99114652708687218.99114652708661218.99114652708630218.99114652708562218.99114652708781218.99114652708846218.99114652708693218.99114652708772218.99114652708553218.99114652708639218.99114652708624Pimd/regtest-2/w512_pint_piglet.inp
Pimd/regtest-2/w512_pint_pile.inp 9 3.0e-12 1.1e-13 2.6e+01 3.1079980573539614 3.1079980573536066 0 3.10799805735395653.107998057353383.107998057353483.107998057353593.107998057353483.10799805735396143.10799805735384863.10799805735396143.10799805735359243.10799805735352173.10799805735330813.10799805735369183.10799805735360663.10799805735386283.10799805735352133.10799805735366343.10799805735395743.10799805735391923.10799805735396143.10799805735389793.10799805735359413.10799805735351113.10799805735350753.1079980573535217Pimd/regtest-2/w512_pint_pile.inp
Pimd/regtest-2/w512_pint_qtb_fp0.inp 9 3.0e-12 1.6e-13 1.8e+01 3.1097152626523572 3.1097152626527711 0 3.10971526265277113.109715262652873.109715262652903.109715262652843.109715262652783.10971526265235723.10971526265274933.10971526265235723.10971526265294783.10971526265309003.10971526265276223.10971526265283333.10971526265253483.10971526265293453.10971526265226573.10971526265267743.10971526265234973.10971526265233683.10971526265235813.10971526265295323.10971526265277643.10971526265263483.10971526265279113.1097152626528195Pimd/regtest-2/w512_pint_qtb_fp0.inp
Pimd/regtest-2/w512_pint_qtb_fp1-1.restart 9 4.0e-10 1.1e-13 3.7e+03 3.1548759203858978 3.154875920386143 0 3.15487592038614303.154875920386053.154875920386093.154875920386153.154875920386123.15487592038580193.15487592038620333.15487592038587653.15487592038619623.15487592038587293.15487592038626733.15487592038607193.15487592038616073.15487592038633123.15487592038644853.15487592038623183.15487592038589783.15487592038580193.15487592038582323.15487592038636503.15487592038615363.15487592038621053.15487592038611453.1548759203861110Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
Pimd/regtest-2/w512_pint_qtb_fp1.inp 9 3.0e-11 2.1e-13 1.5e+02 3.1102704018032394 3.1102704018035099 0 3.11027040180340553.110270401803633.110270401803513.110270401803523.110270401803563.11027040180323853.11027040180321633.11027040180323853.11027040180364273.11027040180304493.11027040180337093.11027040180371193.11027040180415343.11027040180364093.11027040180375643.11027040180361343.11027040180324123.11027040180324393.11027040180322523.11027040180356323.11027040180324213.11027040180350683.11027040180358583.1102704018035627Pimd/regtest-2/w512_pint_qtb_fp1.inp
Pimd/regtest-2/water-in-helium-striding.inp 9 1.0e-11 1.0e-14 9.9e+02 9.2149634888323367E-002 0.092149634888322771 0 9.2149634888322521E-0029.214963488832276E-0029.214963488832276E-0029.214963488832276E-0029.214963488832276E-0029.2149634888322771E-0029.2149634888322923E-0029.2149634888322771E-0029.2149634888322923E-0029.2149634888322965E-0029.2149634888322743E-0029.2149634888322743E-0029.2149634888323700E-0029.2149634888322965E-0029.2149634888322923E-0029.2149634888322923E-0029.2149634888322771E-0029.2149634888322923E-0029.2149634888322771E-0029.2149634888322882E-0029.2149634888323062E-0029.2149634888322743E-0029.2149634888322743E-0029.2149634888322743E-002Pimd/regtest-2/water-in-helium-striding.inp
Pimd/regtest-2/water-in-helium-worm.inp 9 1.0e-11 1.7e-13 6.0e+01 -4.2435303435780906E-004 -0.00042435303435776743 0 -4.2435303435776786E-004-4.243530343577952E-004-4.243530343577952E-004-4.243530343577952E-004-4.243530343577952E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435779274E-004-4.2435303435783866E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004Pimd/regtest-2/water-in-helium-worm.inp
Pimd/regtest-2/water-micro-helium-therminit.inp 9 1.0e-13 1.5e-14 6.7e+00 1.0713749938279485E-003 0.0010713749938279322 0 1.0713749938279322E-0031.071374993827932E-0031.071374993827932E-0031.071374993827932E-0031.071374993827932E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279277E-0031.0713749938279483E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-003Pimd/regtest-2/water-micro-helium-therminit.inp
Pimd/regtest-2/water-micro-helium.inp 9 1.0e-13 6.3e-15 1.0e+01 1.0713489620190466E-003 0.0010713489620190629 0 1.0713489620190629E-0031.071348962019063E-0031.071348962019063E-0031.071348962019063E-0031.071348962019063E-0031.0713489620190562E-0031.0713489620190629E-0031.0713489620190562E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190631E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190562E-0031.0713489620190629E-0031.0713489620190562E-0031.0713489620190640E-0031.0713489620190581E-0031.0713489620190629E-0031.0713489620190631E-0031.0713489620190631E-003Pimd/regtest-2/water-micro-helium.inp
QMMM/DFTB/regtest/epc_1.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.07357205844602 -4.07357205844602 0 -4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844601-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602QMMM/DFTB/regtest/epc_1.inp
QMMM/DFTB/regtest/epc_2.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693330-4.07355023693330-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/DFTB/regtest/epc_2.inp
QMMM/DFTB/regtest/epc_3.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.1050091079608704 -4.1050091079608704 0 -4.10500910796087-4.10500910796088-4.10500910796088-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796088-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088QMMM/DFTB/regtest/epc_3.inp
QMMM/DFTB/regtest/epc_4.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735802037711499 -4.0735802037711499 0 -4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115QMMM/DFTB/regtest/epc_4.inp
QMMM/DFTB/regtest/wdim_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.1049845014555002 -4.1049845014555002 0 -4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550QMMM/DFTB/regtest/wdim_nonscc.inp
QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693330-4.07355023693330-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/DFTB/regtest/wdim_scc.inp
QMMM/DFTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.10169797261567 -4.1016979726156704 0 -4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261566-4.10169797261566QMMM/DFTB/regtest/wdimmc_nonscc.inp
QMMM/DFTB/regtest/wdimmc_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07060757309577 -4.0706075730957698 0 -4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577QMMM/DFTB/regtest/wdimmc_scc.inp
QMMM/QS/regtest-1/Ar-qmmm.inp 1 3.0e-11 1.0e-13 2.9e+02 -5.23877205327694 -5.2387720532891304 0 -5.23877205328891-5.23877205328939-5.23877205328887-5.23877205328887-5.23877205328913-5.23877205328941-5.23877205328913-5.23877205328914-5.23877205328888-5.23877205328895-5.23877205328941-5.23877205328941-5.23877205328940-5.23877205328897-5.23877205328913-5.23877205328913-5.23877205328859-5.23877205328889-5.23877205328940-5.23877205328860-5.23877205328897-5.23877205328912-5.23877205328927-5.23877205328917QMMM/QS/regtest-1/Ar-qmmm.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp 1 2.0e-13 6.4e-16 2.0e+01 -16.70851092184132 -16.70851092184132 0 -16.70851092184133-16.70851092184132-16.70851092184133-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184133-16.70851092184132-16.70851092184132-16.70851092184133-16.70851092184133-16.70851092184132-16.70851092184131-16.70851092184132-16.70851092184132-16.70851092184132-16.70851092184133QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp 1 2.0e-13 6.4e-16 2.0e+01 -16.76034008277382 -16.760340082773851 0 -16.76034008277385-16.76034008277385-16.76034008277385-16.76034008277385-16.76034008277385-16.76034008277385-16.76034008277386-16.76034008277386-16.76034008277385-16.76034008277385-16.76034008277385-16.76034008277385-16.76034008277385-16.76034008277386-16.76034008277386-16.76034008277385-16.76034008277385-16.76034008277386-16.76034008277386-16.76034008277384-16.76034008277386-16.76034008277386-16.76034008277386-16.76034008277385QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.5977721447 -16.597772144699999 0 -16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp 1 3.0e-13 6.3e-16 3.0e+01 -16.85836829399367 -16.858368293993681 0 -16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399367-16.85836829399368-16.85836829399367-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399367-16.85836829399368-16.85836829399368-16.85836829399368-16.85836829399367-16.85836829399367-16.85836829399368-16.85836829399368-16.85836829399368QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp 1 9.0e-13 6.4e-16 9.0e+01 -16.67363982385439 -16.673639823854909 0 -16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385490-16.67363982385490-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385490-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385490-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491-16.67363982385491QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808434448 -17.180843444800001 0 -17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp 7 6.0e-12 0.0e+00 6.0e+02 -17.1591059585 -17.1591059585 0 -17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808130385 -17.180813038499998 0 -17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808263887 -17.180826388700002 0 -17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp 7 6.0e-12 0.0e+00 6.0e+02 -17.4328106395 -17.432810639500001 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp 7 6.0e-12 0.0e+00 6.0e+02 -17.4328106395 -17.432810639500001 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp 1 2.0e-13 6.3e-16 2.0e+01 -16.86188849951898 -16.861888499518511 0 -16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951850-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951851-16.86188849951850QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp 1 3.0e-13 1.7e-15 3.0e+01 -16.83342020737120 -16.833420207371219 0 -16.83342020737121-16.83342020737122-16.83342020737120-16.83342020737121-16.83342020737122-16.83342020737122-16.83342020737122-16.83342020737122-16.83342020737122-16.83342020737122-16.83342020737122-16.83342020737121-16.83342020737121-16.83342020737122-16.83342020737122-16.83342020737121-16.83342020737123-16.83342020737121-16.83342020737121-16.83342020737119-16.83342020737122-16.83342020737122-16.83342020737122-16.83342020737121QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.8201504947 -16.820150494699998 0 -16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp 1 2.0e-13 6.3e-16 2.0e+01 -16.86188849951898 -16.861888499518511 0 -16.86188849951851-16.86188849951851-16.86188849951851-16.86188849951851-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951852-16.86188849951851-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951850-16.86188849951850-16.86188849951851-16.86188849951851-16.86188849951851-16.86188849951850QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp 1 3.0e-13 1.1e-15 3.0e+01 -16.78375982393304 -16.783759823933039 0 -16.78375982393304-16.78375982393303-16.78375982393303-16.78375982393304-16.78375982393303-16.78375982393304-16.78375982393304-16.78375982393303-16.78375982393304-16.78375982393304-16.78375982393303-16.78375982393304-16.78375982393304-16.78375982393304-16.78375982393304-16.78375982393304-16.78375982393304-16.78375982393304-16.78375982393303-16.78375982393302-16.78375982393304-16.78375982393304-16.78375982393305-16.78375982393304QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp 1 2.0e-13 6.3e-16 2.0e+01 -16.89896479548539 -16.898964795485391 0 -16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548538-16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548538-16.89896479548539-16.89896479548538-16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548539-16.89896479548538-16.89896479548538-16.89896479548538-16.89896479548539-16.89896479548539-16.89896479548539QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp 1 2.0e-13 6.3e-16 2.0e+01 -16.87501328403041 -16.875013284030409 0 -16.87501328403042-16.87501328403041-16.87501328403041-16.87501328403041-16.87501328403042-16.87501328403041-16.87501328403041-16.87501328403041-16.87501328403042-16.87501328403041-16.87501328403041-16.87501328403041-16.87501328403041-16.87501328403042-16.87501328403042-16.87501328403042-16.87501328403042-16.87501328403041-16.87501328403041-16.87501328403041-16.87501328403040-16.87501328403042-16.87501328403042-16.87501328403041QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp 1 2.0e-13 6.4e-16 2.0e+01 -16.69361998788292 -16.693619987882919 0 -16.69361998788292-16.69361998788292-16.69361998788292-16.69361998788293-16.69361998788292-16.69361998788292-16.69361998788293-16.69361998788292-16.69361998788292-16.69361998788293-16.69361998788293-16.69361998788292-16.69361998788293-16.69361998788293-16.69361998788292-16.69361998788292-16.69361998788293-16.69361998788293-16.69361998788292-16.69361998788291-16.69361998788292-16.69361998788293-16.69361998788293-16.69361998788293QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp 1 7.0e-13 8.5e-16 7.0e+01 -50.19552620361094 -50.195526203610932 0 -50.19552620361092-50.19552620361094-50.19552620361095-50.19552620361093-50.19552620361093-50.19552620361095-50.19552620361093-50.19552620361095-50.19552620361092-50.19552620361093-50.19552620361092-50.19552620361092-50.19552620361092-50.19552620361095-50.19552620361092-50.19552620361092-50.19552620361095-50.19552620361092-50.19552620361094-50.19552620361089-50.19552620361095-50.19552620361092-50.19552620361095-50.19552620361091QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp
QMMM/QS/regtest-1/H2O-qmmm-none-1.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.8984814276 -16.8984814276 0 -16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276-16.8984814276QMMM/QS/regtest-1/H2O-qmmm-none-1.inp
QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp 1 6.0e-13 6.4e-16 6.0e+01 -33.47241414134874 -33.472414141348722 0 -33.47241414134871-33.47241414134873-33.47241414134873-33.47241414134874-33.47241414134872-33.47241414134872-33.47241414134873-33.47241414134872-33.47241414134873-33.47241414134871-33.47241414134871-33.47241414134871-33.47241414134871-33.47241414134874-33.47241414134871-33.47241414134873-33.47241414134872-33.47241414134873-33.47241414134872-33.47241414134872-33.47241414134873-33.47241414134873-33.47241414134874-33.47241414134872QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp 1 2.0e-12 1.5e-15 2.0e+02 -12.91328069126081 -12.91328069126082 0 -12.91328069126081-12.91328069126081-12.91328069126081-12.91328069126081-12.91328069126081-12.91328069126082-12.91328069126082-12.91328069126082-12.91328069126082-12.91328069126082-12.91328069126082-12.91328069126081-12.91328069126082-12.91328069126082-12.91328069126082-12.91328069126081-12.91328069126082-12.91328069126082-12.91328069126082-12.91328069126080-12.91328069126082-12.91328069126082-12.91328069126082-12.91328069126081QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp
QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp 1 2.0e-12 1.7e-15 2.0e+02 -12.91297474165067 -12.912974741650681 0 -12.91297474165068-12.91297474165067-12.91297474165067-12.91297474165068-12.91297474165067-12.912974