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alexxy/gromacs.git
2018-01-19 Aleksei IupinovMerge branch 'release-2018' into master commit | commitdiff | tree | snapshot
2018-01-19 Mark AbrahamFixes for issues found by clang 6 commit | commitdiff | tree | snapshot
2018-01-18 Aleksei IupinovGot rid of manual memory management in the PME overlap... commit | commitdiff | tree | snapshot
2018-01-18 Mark AbrahamBump version numbers for 2019 development commit | commitdiff | tree | snapshot
2018-01-18 Roland SchulzAvoid dynamic STL containers in global init commit | commitdiff | tree | snapshot
2018-01-18 Aleksei IupinovRe-enable multi-rank PME tests (with the file race... commit | commitdiff | tree | snapshot
2018-01-18 Mark AbrahamRemove support for BlueGene commit | commitdiff | tree | snapshot
2018-01-18 Berk HessFix COMM removal on part of the system commit | commitdiff | tree | snapshot
2018-01-18 Paul BauerAdd contribution information to webpage commit | commitdiff | tree | snapshot
2018-01-18 Mark AbrahamPort thread-MPI to compile as C++ commit | commitdiff | tree | snapshot
2018-01-18 Berk HessAdd check in grompp to avoid assertion failure commit | commitdiff | tree | snapshot
2018-01-17 Aleksei IupinovFix box scaling in PME mixed mode commit | commitdiff | tree | snapshot
2018-01-17 Berk HessReplace stderr prints in filenm.cpp by asserts commit | commitdiff | tree | snapshot
2018-01-17 Aleksei IupinovMerge branch 'release-2018' into master commit | commitdiff | tree | snapshot
2018-01-17 Berk HessRe-enable GPU with walls and 1 energy group commit | commitdiff | tree | snapshot
2018-01-16 Mark AbrahamMerge "Merge release-2018 into master" commit | commitdiff | tree | snapshot
2018-01-16 Roland SchulzMerge release-2018 into master commit | commitdiff | tree | snapshot
2018-01-16 Berk HessRemove tumbling ice-cube warning with SD commit | commitdiff | tree | snapshot
2018-01-16 Aleksei IupinovAlways write the input MDP file for testing just before... commit | commitdiff | tree | snapshot
2018-01-16 Berk HessAvoid mdrun echoing "No option -multi" commit | commitdiff | tree | snapshot
2018-01-12 Szilárd PállCall GPU profiler reset on separate PME ranks commit | commitdiff | tree | snapshot
2018-01-11 Aleksei IupinovMove OctaneSandwich.mdp and spc2-IMD.mdp into strings commit | commitdiff | tree | snapshot
2018-01-11 Aleksei IupinovRemove unused alanine_vsite.mdp commit | commitdiff | tree | snapshot
2018-01-11 Mark AbrahamRemove contrib directory commit | commitdiff | tree | snapshot
2018-01-11 Mark AbrahamBumped version for next patch release commit | commitdiff | tree | snapshot
2018-01-11 Mark AbrahamVersion 2018 commit | commitdiff | tree | snapshot
2018-01-11 Mark AbrahamAnnounce in user log files that features are deprecated. commit | commitdiff | tree | snapshot
2018-01-11 Roland SchulzFix GMX_ENABLE_AVX512_TESTS being internal commit | commitdiff | tree | snapshot
2018-01-10 Mark AbrahamFix automated GPU ID assignment commit | commitdiff | tree | snapshot
2018-01-10 Szilárd PállUser guide updates to GPU section commit | commitdiff | tree | snapshot
2018-01-10 Szilárd PállRelease notes tweaks commit | commitdiff | tree | snapshot
2018-01-10 Mark AbrahamAdd release notes to source repo commit | commitdiff | tree | snapshot
2018-01-10 Erik LindahlImprove pdb2gmx for nonstandard residue types commit | commitdiff | tree | snapshot
2018-01-10 Szilárd PállInstall guide updates commit | commitdiff | tree | snapshot
2018-01-10 Szilárd PállEnvironment variable docs maintenance commit | commitdiff | tree | snapshot
2018-01-10 Aleksei IupinovDo not print PME counter breakdown if it's empty commit | commitdiff | tree | snapshot
2018-01-10 Mark AbrahamHandle erroneous command line args better commit | commitdiff | tree | snapshot
2018-01-10 Erik LindahlClarified gmx rmsf documentation commit | commitdiff | tree | snapshot
2018-01-09 Berk HessReword CPU/GPU imbalance notes commit | commitdiff | tree | snapshot
2018-01-09 Mark AbrahamDeactivate autoselect of PME on GPU on separate rank commit | commitdiff | tree | snapshot
2018-01-09 Mark AbrahamClean up user guide for release commit | commitdiff | tree | snapshot
2018-01-09 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff | tree | snapshot
2018-01-09 Berk HessDo not turn on DLB at replica exchange commit | commitdiff | tree | snapshot
2018-01-08 Berk HessFix triclinic domain decomposition bug commit | commitdiff | tree | snapshot
2018-01-08 Carsten KutznerFix a few typos in SIMD documentation commit | commitdiff | tree | snapshot
2018-01-05 Roland SchulzRemove unused defines commit | commitdiff | tree | snapshot
2018-01-05 Erik LindahlTest that nvcc/host compiler combo works commit | commitdiff | tree | snapshot
2018-01-05 Erik LindahlMake TNG writing work with multiple identical steps commit | commitdiff | tree | snapshot
2018-01-05 Erik LindahlAdd AVX_512 and KNC symbols to FFTW SIMD test commit | commitdiff | tree | snapshot
2018-01-05 Mark AbrahamRemove FindCUDA from source tarball commit | commitdiff | tree | snapshot
2018-01-04 Erik LindahlImprove frame time/step handling in trjconv commit | commitdiff | tree | snapshot
2018-01-04 Mark AbrahamMerge branch release-2018 commit | commitdiff | tree | snapshot
2018-01-04 Erik LindahlImplement changes for CMake policy 0068 commit | commitdiff | tree | snapshot
2018-01-04 Mark AbrahamAdd test config of GPU build on slave without GPU commit | commitdiff | tree | snapshot
2018-01-04 Paul BauerFix gmx msd when using COM removal and molecules commit | commitdiff | tree | snapshot
2018-01-03 Erik LindahlFix trjconv for tdump<frame timestep commit | commitdiff | tree | snapshot
2018-01-03 Erik LindahlFix index error in gmx chi commit | commitdiff | tree | snapshot
2018-01-03 Paul BauerCorrect dihedral restraint section in Manual commit | commitdiff | tree | snapshot
2018-01-03 Mark AbrahamAdd cool quote commit | commitdiff | tree | snapshot
2018-01-03 Erik LindahlFix complexity for large exclusion orders commit | commitdiff | tree | snapshot
2018-01-03 Mark AbrahamFix duplicate warning commit | commitdiff | tree | snapshot
2018-01-03 Erik LindahlDon't allow multiple energy groups for GPU runs commit | commitdiff | tree | snapshot
2018-01-03 Erik LindahlRemove duplications in GMXLIB search paths commit | commitdiff | tree | snapshot
2018-01-03 Erik LindahlAvoid FTZ triggering simd test failures commit | commitdiff | tree | snapshot
2018-01-02 Erik LindahlDocument required position restraint files commit | commitdiff | tree | snapshot
2018-01-02 Erik LindahlAllow empty lines in hdb files commit | commitdiff | tree | snapshot
2018-01-02 Erik LindahlFix OpenCL compiles on Mac OS commit | commitdiff | tree | snapshot
2018-01-02 Mark AbrahamFix membed by calling the proper mtop finalization... commit | commitdiff | tree | snapshot
2018-01-02 Erik LindahlImprove manual from comments by Gang Liu commit | commitdiff | tree | snapshot
2018-01-02 Erik LindahlMake it explicit that time units apply to begin/end... commit | commitdiff | tree | snapshot
2018-01-02 Erik LindahlDon't require matching names between rtp and tdb files commit | commitdiff | tree | snapshot
2018-01-02 Erik LindahlDon't write reference pull group 0 to log commit | commitdiff | tree | snapshot
2018-01-01 Erik LindahlFix gmx density for non-mass calculations commit | commitdiff | tree | snapshot
2018-01-01 Erik LindahlClarify XTC error message commit | commitdiff | tree | snapshot
2017-12-30 Mark AbrahamFirst release candidate for version 2018 commit | commitdiff | tree | snapshot
2017-12-29 Mark AbrahamSeparate canDetectGpus and findGpus futher, and fix... commit | commitdiff | tree | snapshot
2017-12-28 Roland SchulzReplace GMX_ALIGNED with alignas and SIMD alignment... commit | commitdiff | tree | snapshot
2017-12-28 David van der... Fixes and updates for xplor2gml.pl and atom_nom.tbl commit | commitdiff | tree | snapshot
2017-12-27 Mark AbrahamSilence POWER8 compiler warnings commit | commitdiff | tree | snapshot
2017-12-26 Roland SchulzFix quote commit | commitdiff | tree | snapshot
2017-12-26 Erik LindahlFix builds on ARM & clarify (ARM) GPU support commit | commitdiff | tree | snapshot
2017-12-22 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff | tree | snapshot
2017-12-21 Mark AbrahamMerge branch release-5-1 into release-2016 commit | commitdiff | tree | snapshot
2017-12-21 Mark AbrahamBump minor version for theoretical new release commit | commitdiff | tree | snapshot
2017-12-21 Pascal MerzDocumentation and fixes for physical validation commit | commitdiff | tree | snapshot
2017-12-21 Mark AbrahamUpdate double-precision test configurations commit | commitdiff | tree | snapshot
2017-12-21 Mark AbrahamVersion 5.1.5 commit | commitdiff | tree | snapshot
2017-12-21 Roland SchulzUpdate checks for BuildOwnFFT commit | commitdiff | tree | snapshot
2017-12-20 Carsten KutznerDestruct MDModules/force providers prior to calling... commit | commitdiff | tree | snapshot
2017-12-20 Aleksei IupinovSet GMX_GPU_AUTO to FALSE with GMX_GPU defined commit | commitdiff | tree | snapshot
2017-12-20 Mark AbrahamUse new defaultRealTolerance() to stabilise some tests commit | commitdiff | tree | snapshot
2017-12-20 Mark AbrahamMerge "Merge branch release-2016 into release-2018... commit | commitdiff | tree | snapshot
2017-12-20 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff | tree | snapshot
2017-12-20 Aleksei IupinovRemove potentially wrong "per user request" note from... commit | commitdiff | tree | snapshot
2017-12-19 Paul BauerRemoved -skip option from gmx energy commit | commitdiff | tree | snapshot
2017-12-19 Berk HessMake acceleration correction VCM mode work commit | commitdiff | tree | snapshot
2017-12-19 Mark AbrahamThird beta release of 2018 commit | commitdiff | tree | snapshot
2017-12-19 Mark AbrahamFix table tests and improve table construction commit | commitdiff | tree | snapshot
2017-12-19 Berk HessMake oversubscription warning consistent commit | commitdiff | tree | snapshot
2017-12-19 Carsten KutznerFix electric field .mdp documentation commit | commitdiff | tree | snapshot
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