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alexxy/gromacs.git
2018-12-19 Paul BauerMerge "Merge release-2019 branch into master" commit | commitdiff | tree | snapshot
2018-12-18 Szilárd PállMerge release-2019 branch into master commit | commitdiff | tree | snapshot
2018-12-18 Berk HessUse std::vector in LINCS commit | commitdiff | tree | snapshot
2018-12-17 Szilárd PállFix GMX_BUILD_OWN_FFTW_URL CMake cache entry type commit | commitdiff | tree | snapshot
2018-12-17 Paul BauerAdd matrix entry to test external FFTW build commit | commitdiff | tree | snapshot
2018-12-17 Paul BauerFix FFTW build commit | commitdiff | tree | snapshot
2018-12-17 Kevin BoydFix memory leaks in ns cleanup commit | commitdiff | tree | snapshot
2018-12-17 Kevin BoydFix memory leak at end of do_md commit | commitdiff | tree | snapshot
2018-12-17 Paul BauerCopy parallelisation info from old webpage commit | commitdiff | tree | snapshot
2018-12-14 Paul BauerGROMACS 2019 Release candidate commit | commitdiff | tree | snapshot
2018-12-14 Berk HessFixed nullptr derefence in LINCS error commit | commitdiff | tree | snapshot
2018-12-14 Magnus LundborgSet HAVE_LMFIT properly commit | commitdiff | tree | snapshot
2018-12-14 Berk HessFix LINCS triangle constraining with OpenMP commit | commitdiff | tree | snapshot
2018-12-14 Szilárd PállEnable ARMPL in the armclang build commit | commitdiff | tree | snapshot
2018-12-13 Szilárd PállAvoid spurious timing in bonded GPU launch subcounter commit | commitdiff | tree | snapshot
2018-12-13 Szilárd PállDocument the FP exception in cuFFT 7.0 commit | commitdiff | tree | snapshot
2018-12-12 Berk HessTemporary fix for OpenCL PME gather commit | commitdiff | tree | snapshot
2018-12-12 Szilárd PállImprove DLB report/note commit | commitdiff | tree | snapshot
2018-12-11 Paul BauerProperly check for MSVC in build script commit | commitdiff | tree | snapshot
2018-12-11 Szilárd PállTweak the bonded GPU energy copy/wait operations commit | commitdiff | tree | snapshot
2018-12-11 Berk HessFix update groups with 2D/3D DLB commit | commitdiff | tree | snapshot
2018-12-11 Berk HessMake large PME grids work on GPU commit | commitdiff | tree | snapshot
2018-12-11 Berk HessDocument mdrun mdp option modification commit | commitdiff | tree | snapshot
2018-12-10 Paul BauerUse more const references in topology code commit | commitdiff | tree | snapshot
2018-12-10 Paul BauerDisable gmxapi by default commit | commitdiff | tree | snapshot
2018-12-10 Mark AbrahamMake only mdrun report process ID commit | commitdiff | tree | snapshot
2018-12-10 Pascal MerzFailproof signal conversion commit | commitdiff | tree | snapshot
2018-12-10 Paul BauerMake release notes html only commit | commitdiff | tree | snapshot
2018-12-10 Paul BauerChange toctree depth in PDF manual commit | commitdiff | tree | snapshot
2018-12-09 Mark AbrahamFix POWER8 and POWER9 build commit | commitdiff | tree | snapshot
2018-12-06 boristimUpdates to do_dssp commit | commitdiff | tree | snapshot
2018-12-06 Szilárd PállAdd Bonded GPU launch overhead cycle subcounter commit | commitdiff | tree | snapshot
2018-12-06 Szilárd PállSwap the order of GPU bonded and nonbonded launch commit | commitdiff | tree | snapshot
2018-12-06 Szilárd PállFix conditional in nonlocal nbnxn GPU work skipping commit | commitdiff | tree | snapshot
2018-12-06 Szilárd PállSplit nbnxn input copy and kernel launch commit | commitdiff | tree | snapshot
2018-12-05 Szilárd PállCorrect thread count in the PME GPU reduction commit | commitdiff | tree | snapshot
2018-12-05 David van der... Added new testing code for normal mode analysis. commit | commitdiff | tree | snapshot
2018-12-05 Berk HessAdd update groups to parallelization docs commit | commitdiff | tree | snapshot
2018-12-04 David van der... Small update to mdrun tests. commit | commitdiff | tree | snapshot
2018-12-04 Christian Blaumdspan - extents of multidimensional arrays. commit | commitdiff | tree | snapshot
2018-12-04 David van der... Removed gmx morph commit | commitdiff | tree | snapshot
2018-12-04 David van der... Removed gmx dyndom commit | commitdiff | tree | snapshot
2018-12-04 David van der... Removed gmx anadock commit | commitdiff | tree | snapshot
2018-12-03 Mark AbrahamMove responsibility for PME reduction to its module commit | commitdiff | tree | snapshot
2018-12-03 Paul BauerFix energy history reading commit | commitdiff | tree | snapshot
2018-11-30 Paul BauerRecreate flowchart figure commit | commitdiff | tree | snapshot
2018-11-29 Paul BauerMore fixes for ImageMagick test script commit | commitdiff | tree | snapshot
2018-11-29 Viacheslav... Added reference-manual entry for MiMiC commit | commitdiff | tree | snapshot
2018-11-29 Magnus LundborgMake pull with COM from previous step work with MPI commit | commitdiff | tree | snapshot
2018-11-29 Paul BauerMake Imagemagick availability more visible commit | commitdiff | tree | snapshot
2018-11-29 Mark AbrahamRemoved erronous manual variable handling commit | commitdiff | tree | snapshot
2018-11-29 Paul BauerFix reference manual image sizes commit | commitdiff | tree | snapshot
2018-11-29 Paul BauerFix reference manual doc build commit | commitdiff | tree | snapshot
2018-11-28 Paul BauerFix gcc-8 warnings commit | commitdiff | tree | snapshot
2018-11-28 Mark AbrahamIntroduce GpuBonded commit | commitdiff | tree | snapshot
2018-11-27 Szilárd PállAdd ARMPL support to admin script commit | commitdiff | tree | snapshot
2018-11-27 Szilárd PállAdd tweaks to support ARMPL for FFTs commit | commitdiff | tree | snapshot
2018-11-26 Paul BauerFix newline printing in -v output commit | commitdiff | tree | snapshot
2018-11-26 Berk HessFix FP exception in pull code commit | commitdiff | tree | snapshot
2018-11-26 Mark AbrahamClean up initial log output commit | commitdiff | tree | snapshot
2018-11-22 Mark AbrahamIntroduce PpForceWorkload commit | commitdiff | tree | snapshot
2018-11-22 Mark AbrahamMerge "Merge branch 'release-2019'" commit | commitdiff | tree | snapshot
2018-11-22 Christian Blaumdspan - basic infrastructure commit | commitdiff | tree | snapshot
2018-11-22 Paul BauerPrepare for 2019 release candidate commit | commitdiff | tree | snapshot
2018-11-22 Paul BauerGROMACS 2019 third beta release commit | commitdiff | tree | snapshot
2018-11-21 David van der... Merge branch 'release-2019' commit | commitdiff | tree | snapshot
2018-11-21 Paul BauerMerge branch release-2018 into release-2019 commit | commitdiff | tree | snapshot
2018-11-20 M. Eric IrrgangBump gmxapi version number for 2020 development cycle. commit | commitdiff | tree | snapshot
2018-11-20 Mark AbrahamPartial revert of "Fix inefficient shell minimization" commit | commitdiff | tree | snapshot
2018-11-20 Mark AbrahamMerge "Merge release-2019 into master" commit | commitdiff | tree | snapshot
2018-11-19 Joe Jordanfix unused variable warning from gmxapi compilation commit | commitdiff | tree | snapshot
2018-11-19 Mark AbrahamFix inefficient shell minimization commit | commitdiff | tree | snapshot
2018-11-18 David van der... Added citation for new analysis functionality. commit | commitdiff | tree | snapshot
2018-11-16 Roland SchulzMerge release-2019 into master commit | commitdiff | tree | snapshot
2018-11-16 M. Eric IrrgangExpand gmxapi testing to include thread-MPI. commit | commitdiff | tree | snapshot
2018-11-16 M. Eric IrrgangConvert unhelpful assertion to better documentation. commit | commitdiff | tree | snapshot
2018-11-16 M. Eric IrrgangRemove extraneous CMake config. commit | commitdiff | tree | snapshot
2018-11-16 Berk Hessgrompp now checks tau-p>=2*tau-t with NH+PR commit | commitdiff | tree | snapshot
2018-11-15 Paul BauerRefine FindSphinx commit | commitdiff | tree | snapshot
2018-11-15 M. Eric IrrgangNote GMX_ENABLE_CCACHE in build system docs. commit | commitdiff | tree | snapshot
2018-11-15 Mark AbrahamFix checkpoint restart of tpr with infinite step count commit | commitdiff | tree | snapshot
2018-11-15 Paul BauerRework GMXAPI tests commit | commitdiff | tree | snapshot
2018-11-15 Mark AbrahamRelax arbitrary tolerance on rerun test commit | commitdiff | tree | snapshot
2018-11-14 Mark AbrahamFix OpenCL mdrun from installed path commit | commitdiff | tree | snapshot
2018-11-14 Alan GrayAdded Alan and Jon to List of Contributers commit | commitdiff | tree | snapshot
2018-11-14 Mark AbrahamMore warning suppressions for QMMM code commit | commitdiff | tree | snapshot
2018-11-14 M. Eric IrrgangNote GMXAPI CMake variables and build targets. commit | commitdiff | tree | snapshot
2018-11-13 Paul BauerAdd cool quote commit | commitdiff | tree | snapshot
2018-11-12 Paul BauerUpdate to prepare for 2018.5 point release commit | commitdiff | tree | snapshot
2018-11-12 Joe JordanAdd coolquotes commit | commitdiff | tree | snapshot
2018-11-12 Paul BauerVersion 2018.4 commit | commitdiff | tree | snapshot
2018-11-11 Kevin BoydAdd testing utility for in-place modification of input... commit | commitdiff | tree | snapshot
2018-11-11 Viacheslav... Fixing segfault in parallel MiMiC QM/MM runs commit | commitdiff | tree | snapshot
2018-11-11 David van der... Fix entropy calculation in gmx anaeig commit | commitdiff | tree | snapshot
2018-11-09 Mark AbrahamDisabled FPE checking for non-release builds commit | commitdiff | tree | snapshot
2018-11-09 David van der... Change get_atom_index to allow multiple molecules. commit | commitdiff | tree | snapshot
2018-11-08 Paul BauerGive error when rerun with identical file names commit | commitdiff | tree | snapshot
2018-11-08 Paul BauerIssue fatal error if checkpoint does not suit the .tpr commit | commitdiff | tree | snapshot
2018-11-08 Paul BauerActually fix gmx helix segmentation fault commit | commitdiff | tree | snapshot
2018-11-08 Berk HessFix bug with DD for dims without PBC commit | commitdiff | tree | snapshot
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