Need Help?

LINUX_GNU-4.9.2_MKL-11.2.1.SOPT

Go back to main page

View full archive

RevisionStatusSummaryAuthorCommit Message
18082 (0)OKcorrect: 2958 / 2958; 6minrybkinjradjust tolerance in embedding test
18081 (-1)OKcorrect: 2958 / 2958; 6minalazzarofix bug in the previous commit when nprocs>1
18080 (-2)OKcorrect: 2958 / 2958; 6minalazzaroclose file for restart
18079 (-3)OKcorrect: 2958 / 2958; 6minagloessELPA: Add support for ELPA-2017. Adjust renamed dummy arguments and accommodate for new module enumerating ELPA-kernels as PARAMETERs. (Hans Pabst)
18078 (-4)OKcorrect: 2958 / 2958; 6minrybkinjradded test dependence on another test in embedding
18077 (-5)OKcorrect: 2958 / 2958; 6minrybkinjrchanged the test reference
18076 (-6)rybkinjrchanged the test failing with farming
18075 (-7)OKcorrect: 2958 / 2958; 6minrybkinjrfixed constant potential and added a test
18074 (-8)OKcorrect: 2957 / 2957; 8minjhutterEva Perlt (Bonn): new B97 paramtrization + short range D3 correction
18073 (-9)OKcorrect: 2955 / 2955; 6minagloessVDW-corr: Adjust tolerance.
18072 (-10)OKcorrect: 2955 / 2955; 6minrybkinjrenable restart with embedding
18071 (-11)OKcorrect: 2954 / 2954; 6minjhutterBug fix: Grimme D3 C9 term: use original parameter
18070 (-12)OKcorrect: 2954 / 2954; 6minnholmberCDFT: Tidy input descriptions
18069 (-13)OKcorrect: 2954 / 2954; 8minmkrackAdd cell optimisation constraint and 3 new regression tests
18068 (-14)OKcorrect: 2951 / 2951; 6minsandermattemd: fix input description
18067 (-15)OKcorrect: 2951 / 2951; 6minmkrackDrop ACML and advance to GFortran 6.4
18066 (-16)OKcorrect: 2951 / 2951; 6minmkrackDrop ACML and advance to GFortran 6.4
18065 (-17)OKcorrect: 2951 / 2951; 6minnholmberWavelet: Prevent array access when index out of range
18064 (-18)OKcorrect: 2951 / 2951; 6minsandermattlbfgs: fix geometry optimisations with a trust radius of exactly 0
18063 (-19)OKcorrect: 2951 / 2951; 6minagloessTOOLCHAIN: Correct description and trigger usage of new current-toolchain (r18061).
18062 (-20)OKcorrect: 2951 / 2951; 6minrybkinjrenable HF/MP2 embedded in DFT and a corresponding test
18061 (-21)OKcorrect: 2950 / 2950; 6minagloessTOOLCHAIN: Partially revert r18060.
18060 (-22)OKcorrect: 2950 / 2950; 6minagloessTOOLCHAIN: Add AMD-Ryzen support by OpenBLAS upgrade.
18059 (-23)OKcorrect: 2950 / 2950; 6minhbani(implicit ps) apply unit conversion on default values.
18058 (-24)OKcorrect: 2950 / 2950; 6minalazzaroDBCSR: change report from elements to bytes
18057 (-25)OKcorrect: 2950 / 2950; 6minrybkinjradd libint specification in TEST_DIRS for embedding test
18056 (-26)OKcorrect: 2950 / 2950; 6minrybkinjrembedding debug and test
18055 (-27)OKcorrect: 2949 / 2949; 6minmkrackUpdate PSI ssmp regression tester
18054 (-28)OKcorrect: 2949 / 2949; 6minhbaniclarify description.
18053 (-29)OKcorrect: 2949 / 2949; 6minmkrackUpdate PSI psmp regresssion tester
18052 (-30)OKcorrect: 2949 / 2949; 6minmkrackUpdate PSI pdbg regression tester
18051 (-31)OKcorrect: 2949 / 2949; 6minrybkinjrformatting
18050 (-32)rybkinjrdelete embed for now
18049 (-33)FAILEDcorrect: 2949 / 2950; wrong: 1; 6minrybkinjranother fix
18048 (-34)FAILEDcorrect: 2949 / 2950; wrong: 1; 6minrybkinjrfixed test
18047 (-35)FAILEDcorrect: 2949 / 2950; wrong: 1; 6minrybkinjrbug fix and test restore in embedding
18046 (-36)OKcorrect: 2949 / 2949; 6minibethuneFix uninitialised value
18045 (-37)OKcorrect: 2949 / 2949; 6minoschuettlibint: remove outdated note
18044 (-38)OKcorrect: 2949 / 2949; 6minalazzaroDBCSR: fix an overflow in the final statistics
18043 (-39)OKcorrect: 2949 / 2949; 8minjhutterLRI: distant pair approximation (basic implementation)
18042 (-40)OKcorrect: 2949 / 2949; 6minnholmberCDFT: One more tolerance adjustment
18041 (-41)OKcorrect: 2949 / 2949; 6minnholmberCDFT: Increase tolerances
18040 (-42)FAILEDcorrect: 2946 / 2949; wrong: 3; 8minrybkinjrremoved the nasty test until full debugging
18039 (-43)nholmberCDFT: Adjust tolerances
18038 (-44)nholmberCDFT: Add spin channel specific constraints
18037 (-45)rybkinjrimprove parallel DFT embedding, added a test
18036 (-46)OKcorrect: 2946 / 2946; 6minalazzarofix a typo in the previous commit
18035 (-47)OKcorrect: 2946 / 2946; 8minalazzarointroducing a flag to disable timings: GLOBAL%TIMINGS%TIMINGS_LEVEL. Default 1=all timings are reported. Set to 0 to disable it
18034 (-48)OKcorrect: 2946 / 2946; 6minpseewaldERI MME: increase test tolerance
18033 (-49)FAILEDcorrect: 2945 / 2946; wrong: 1; 6minpseewaldERI MME: more stable tests for numerical stress
18032 (-50)OKcorrect: 2946 / 2946; 6minpseewaldERI MME: simplify loop to avoid false valgrind positive
18031 (-51)OKcorrect: 2946 / 2946; 6minpseewaldERI MME: increase test tolerance for numerical stress
18030 (-52)OKcorrect: 2946 / 2946; 6minagloessERI MME: Remove unused debug parameter.
18029 (-53)OKcorrect: 2945 / 2946; new: 1; 8minpseewaldERI MME: efficient implementation for non-ortho cells.
18028 (-54)alazzaromove regtest-ot-1 vib tests in a specific directory, do not run when mpiranks>4
18027 (-55)OKcorrect: 2941 / 2941; 6minalazzaroadjust tol. for 8 ranks
18026 (-56)OKcorrect: 2941 / 2941; 6minalazzarofix one more valgrind problems with uninitialised values, by specifying ALLOCATABLE arrays
18025 (-57)OKcorrect: 2941 / 2941; 6minagloessDBCSR: (Re)enable assert for missing CUDA kernels.
18024 (-58)OKcorrect: 2941 / 2941; 8minagloessPrettify.
18023 (-59)alazzarofix valgrind problems with uninitialised values, by replacing POINTER wtih ALLOCATABLE arrays
18022 (-60)agloessDBCSR: Revised CUDA-kernels and parameter heuristic. Minimize stack-data traffic. Add new P100 parameter sets - raw kernel speedup 1.0 < s < 1.8 (larger for small block sizes).
18021 (-61)OKcorrect: 2941 / 2941; 6minjhutterLRIGPW: bug fixes for memory leaks and OpenMP dependencies
18020 (-62)OKcorrect: 2939 / 2941; new: 2; 6minalazzaroenable tests for single rank
18019 (-63)OKcorrect: 2927 / 2927; 6minalazzarofix conventions
18018 (-64)OKcorrect: 2927 / 2927; 6minalazzaromove regtests-5 tests without refs in a separate directory
18017 (-65)OKcorrect: 2906 / 2906; 8minrybkinjrDFT embedding added
18016 (-66)OKcorrect: 2906 / 2906; 8minalazzaroDBCSR: improve performance in make_images
18015 (-67)OKcorrect: 2941 / 2941; 6minnholmberCDFT: Enable SVD without SCALAPACK, reenable tests for serial binaries
18014 (-68)OKcorrect: 2932 / 2932; 6minnholmberCDFT: Disable new tests for serial binaries
18013 (-69)FAILEDcorrect: 2935 / 2941; failed: 6; 8minnholmberCDFT: Fix undefined symbol
18012 (-70)FAILEDCompilation failed.nholmberCDFT: Add support for diagonalization and fractionally occupied orbitals
18011 (-71)OKcorrect: 2932 / 2932; 6minjhutterLRIGPW: Critical section, reset one regtest
18010 (-72)FAILEDcorrect: 2931 / 2932; wrong: 1; 8minjhutterLRIGPW: Allocation bug fix for OpenMP
18009 (-73)jhutterLRIGPW: screening for three index integral contraction, OpenMP code
18008 (-74)OKcorrect: 2932 / 2932; 8minjhutterLRIGPW: refactoring of KS build
18007 (-75)OKcorrect: 2932 / 2932; 6minjhutterremove debug statement
18006 (-76)jhutterLRIGPW: refactoring of memory usage, reduce memory footprint
18005 (-77)OKcorrect: 2932 / 2932; 6minjhutterSome optimizations on abc_contract
18004 (-78)OKcorrect: 2932 / 2932; 6minibethuneAdapt auto-regtest for non-Linux OS
18003 (-79)OKcorrect: 2932 / 2932; 6minjhutterFist + peridoic displacement field: bug fix forces
18002 (-80)OKcorrect: 2932 / 2932; 6minjhutterRIGPW: minor adjustments
18001 (-81)OKcorrect: 2932 / 2932; 7minjhutterRIGPW: forces and parallelization
18000 (-82)OKcorrect: 2932 / 2932; 6minsandermattfix -- appearing in filenames, by removing empty middle_name strings
17999 (-83)OKcorrect: 2932 / 2932; 6minsandermattenable forces printing during geo_opt and cell_opt
17998 (-84)OKcorrect: 2932 / 2932; 6minjhutterPrettify
17997 (-85)OKcorrect: 2932 / 2932; 8minjhutterMore towards a complete RIGPW method implementation
17996 (-86)OKcorrect: 2932 / 2932; 6minjhutterMC cluster moves bug fix + 1 new regtest (Himanshu Goel)
17995 (-87)OKcorrect: 2931 / 2931; 6minhbanifix typo.
17994 (-88)OKcorrect: 2931 / 2931; 6minoschuettFix conventions
17993 (-89)oschuettPIMD: Fix overflow
17992 (-90)OKcorrect: 2931 / 2931; 8minjhutterTowards RI-GPW method, LRI basis input only with BASIS_SET possible.
17991 (-91)OKcorrect: 2931 / 2931; 6minoschuettDocker: Simplify and use CSCS-compatible mpich version
17990 (-92)OKcorrect: 2931 / 2931; 6minjhutterFix Bug #46 (Alrik Stegmaier): increase string length for XC reference
17989 (-93)OKcorrect: 2931 / 2931; 6minhbaniclarify input description.
17988 (-94)OKcorrect: 2931 / 2931; 6minoschuettAdd Dockerfiles
17987 (-95)OKcorrect: 2931 / 2931; 6minhforbertIncreasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc]
17986 (-96)OKcorrect: 2931 / 2931; 6minhbanilone keywords.
17985 (-97)OKcorrect: 2931 / 2931; 6minhbanifix access to uninitialized environment.
17984 (-98)OKcorrect: 2931 / 2931; 6minjhutterName special k-points in band structure calculation
17983 (-99)OKcorrect: 2931 / 2931; 6minjhutterAll electron crystal basis sets (Bredow, Bonn)

View full archive

Page last updated: 2017-10-17T11:21:54