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H2O-32.inp

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RevisionStatusSummaryAuthorCommit Message
18177 (0)agloessGPW: Adjust tolerance.
18176 (-1)OKRuntime varied by 11.5% (threshold: 30.0%)mkrackFix printout of grand total force
18175 (-2)mkrackFix bug in force packing
18174 (-3)FAILEDRuntime varied by 30.6% (threshold: 30.0%)alazzaroMPI-DBCSR: protect against the case when MPI is not initialized
18173 (-4)OKRuntime varied by 13.2% (threshold: 30.0%)oschuettinfra: fix aiida and ase tests
18172 (-5)jhutterEnable auto basis for RI_AUX (RI-MP2/RPA/GW)
18171 (-6)jhuttermore coding conventions
18170 (-7)jhutterAdjust regtest file to basis set definition
18169 (-8)jhuttercoding conventions
18168 (-9)jhutterBasis sets: change all old style input in regtests.
18167 (-10)OKRuntime varied by 25.8% (threshold: 30.0%)jhutterKG: Stress tensor for GGA kinetic energy functionals
18166 (-11)OKRuntime varied by 11.8% (threshold: 30.0%)oschuettDashboard: add aiida test
18165 (-12)oschuettinfra: fix ase test
18164 (-13)oschuettinfra: add more tests
18163 (-14)oschuettdocker: add PATH
18162 (-15)oschuettMove Dockerfile into novel infrastructure directory
18161 (-16)oschuettDocker: pin ubuntu version, change path
18160 (-17)OKRuntime varied by 18.1% (threshold: 30.0%)nholmberMixed CDFT: Fix interaction energy sign for any block size, reset 2 tests
18159 (-18)OKRuntime varied by 17.0% (threshold: 30.0%)agloessCDFT: Adjust tolerance.
18158 (-19)OKRuntime varied by 10.7% (threshold: 30.0%)agloessOT: Adjust tolerance.
18157 (-20)OKRuntime varied by 17.0% (threshold: 30.0%)nholmberMixed CDFT: Fix interaction energy sign when block size is 1, reset corresponding test
18156 (-21)OKRuntime varied by 16.2% (threshold: 30.0%)nholmberMixed CDFT: Fix memory leak
18155 (-22)OKRuntime varied by 27.9% (threshold: 30.0%)nholmberMixed CDFT: Support for block diagonalization of mixed CDFT Hamiltonian
18154 (-23)jhutterOne more variable array has to be allocatable.
18153 (-24)OKRuntime varied by 15.7% (threshold: 30.0%)jhutterChange regtest and benchmark input file to new style of BASIS_SET input.
18152 (-25)jhutterBASIS_SET input: disable old style for AUX_FIT and LRI basis sets.
18151 (-26)jhutterMake input variable allocatable
18150 (-27)OKRuntime varied by 15.9% (threshold: 30.0%)jhutterCorrect regtest reference energy
18149 (-28)jhutterPretty
18148 (-29)jhutterInclude of XC-section from data/xc_section possible
18147 (-30)jhutterAllow for not allocated variables at input.
18146 (-31)jhutterLRI: simplify density weighting in far field term
18145 (-32)OKRuntime varied by 27.0% (threshold: 30.0%)jhutterLRI: remove redundant integral calculations, compress 3 index integrals
18144 (-33)mkrackInit exc (T. Binninger)
18143 (-34)ibethuneFix escape character for IBM compiler
18142 (-35)OKRuntime varied by 15.3% (threshold: 30.0%)agloessDashboard: Add CRAY-XC50_mc performance tester.
18141 (-36)OKRuntime varied by 14.6% (threshold: 30.0%)mkrackInit vars
18140 (-37)OKRuntime varied by 15.5% (threshold: 30.0%)agloessPrettify.
18139 (-38)agloessG0W0: Bug fix for ehfx - related to r18118.
18138 (-39)nholmberMixed CDFT: Remove unused variables
18137 (-40)agloessG0W0: Fix RTC failure due to uninitialized variable.
18136 (-41)nholmberMixed CDFT: Refactor
18135 (-42)OKRuntime varied by 25.4% (threshold: 30.0%)jhutterLRI: reduce memory footprint
18134 (-43)OKRuntime varied by 20.1% (threshold: 30.0%)nholmberAdd missing initialization
18133 (-44)marci73work around to read from restart the hills positions and parameters when more than 4 CV are used
18132 (-45)jhutterLRI: optimize parallel collocate and integrate
18131 (-46)nholmberpw_to_cube: write file in parallel using MPI IO
18130 (-47)OKRuntime varied by 27.9% (threshold: 30.0%)jhutterLRI: exact one center expansion
18129 (-48)agloessDashboard: Add CRAY-XC50_gpu performance tester.
18128 (-49)agloessDBCSR: Make stack sorting optional by new keyword. This is a first step toward stack sorting on the GPU. On P100, especially for small block sizes, it's beneficial to switch-off sorting.
18127 (-50)OKRuntime varied by 12.3% (threshold: 30.0%)mkrackBug fixes (T. Binninger)
18126 (-51)agloessHFX: Adjust tolerances.
18125 (-52)agloessG0W0: Fix FPE due to uninitialized variable.
18124 (-53)OKRuntime varied by 16.8% (threshold: 30.0%)jhutterNew options for LRI distant pair approximation (2 regtests)
18123 (-54)jhutterBug fix, set energy in no HFX case (introduced in commit 18118)
18122 (-55)OKRuntime varied by 14.3% (threshold: 30.0%)marci73made pretty
18121 (-56)marci73missing reference
18120 (-57)OKRuntime varied by 13.7% (threshold: 30.0%)alazzarofix a race condition
18119 (-58)jhutterRemove debug statement
18118 (-59)jhutterBug fixes for multiple HFX sections, LSD and incore LSD,
18117 (-60)OKRuntime varied by 22.2% (threshold: 30.0%)marci73typo
18116 (-61)marci73dimer method declared in the output
18115 (-62)marci73test for the K-Dimer method (Luca Bellucci)
18114 (-63)marci73paper's title
18113 (-64)marci73K-Dimer method (Luca Bellucci)
18112 (-65)OKRuntime varied by 15.7% (threshold: 30.0%)alazzaroinclude MKL in cp2k_flags
18111 (-66)OKRuntime varied by 25.8% (threshold: 30.0%)mkrackBug fix and additional cell symmetry (Tobias Binninger)
18110 (-67)OKRuntime varied by 12.3% (threshold: 30.0%)jhutterAdjust regtest tolerance
18109 (-68)OKRuntime varied by 15.4% (threshold: 30.0%)jhutterBug fix for parallel runs
18108 (-69)jhutterAdd regtest input file
18107 (-70)jhutterFix bug in OT initialization for small molecules with high multiplicity
18106 (-71)mkrackUpdate periodic table (heavy elements only)
18105 (-72)OKRuntime varied by 14.7% (threshold: 30.0%)jhutterMore robust input for recently comitted Molecule Correction to DFT-D3
18104 (-73)OKRuntime varied by 13.3% (threshold: 30.0%)mkrackUpdate reference values
18103 (-74)mkrack* Disable use of model Hessian with cell_opt
18102 (-75)OKRuntime varied by 16.3% (threshold: 30.0%)agloessREGTEST: Enable ELPA_QR testing for ELPA-2017.
18101 (-76)OKRuntime varied by 22.4% (threshold: 30.0%)agloessDBCSR: SVN-ignore auto-generated CUDA file.
18100 (-77)OKRuntime varied by 14.5% (threshold: 30.0%)jhutterIntermolecular D3 correction for KG method
18099 (-78)OKRuntime varied by 13.0% (threshold: 30.0%)alazzaroFix implicit variable conversion in the previous commit
18098 (-79)alazzaroAdd a timer based on LIBXSMM-RDTSC instruction (H. Pabst)
18097 (-80)alazzaroReplace SQRT in conditions with square values (H. Pabst)
18096 (-81)mkrackIncrement CP2K development version number
18095 (-82)OKRuntime varied by 25.0% (threshold: 30.0%)mkrackRemove needless arch files (backport)
18094 (-83)mkrackRemove needless arch files
18093 (-84)mkrackUpdate manual (index file)
18092 (-85)mkrackStore the revision number of the release branch
18091 (-86)mkrackPerform branching for CP2K release 5.1
18090 (-87)mkrackCreate folder for CP2K release branch 5.1
18089 (-88)OKRuntime varied by 14.5% (threshold: 30.0%)agloessELPA: Fix coding convention.
18088 (-89)alazzaroDBCSR: add a CUDA error reset before each multiplication
18087 (-90)agloessCDFT: Adjust tolerances.
18086 (-91)OKRuntime varied by 13.2% (threshold: 30.0%)agloessTOOLCHAIN: Upgrade to elpa-2017.05.002, and enable AVX2/AVX512 kernels if supported by hardware.
18085 (-92)agloessREGTEST: Sort tests according to their runtime for better load balancing.
18084 (-93)OKRuntime varied by 13.6% (threshold: 30.0%)agloessELPA: Fix pick_macro to use correct kernel.
18083 (-94)OKRuntime varied by 12.4% (threshold: 30.0%)alazzaroshow name of analyzed files
18082 (-95)rybkinjradjust tolerance in embedding test
18081 (-96)OKRuntime varied by 13.6% (threshold: 30.0%)alazzarofix bug in the previous commit when nprocs>1
18080 (-97)alazzaroclose file for restart
18079 (-98)agloessELPA: Add support for ELPA-2017. Adjust renamed dummy arguments and accommodate for new module enumerating ELPA-kernels as PARAMETERs. (Hans Pabst)
18078 (-99)OKRuntime varied by 10.6% (threshold: 30.0%)rybkinjradded test dependence on another test in embedding

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Page last updated: 2017-12-18T06:44:40