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Merge release-2018 into release-2019
[alexxy/gromacs.git] / src /
2019-01-23 Roland SchulzMerge release-2018 into release-2019 tree | commitdiff
2019-01-23 Berk HessFix error with 2D/3D DLB tree | commitdiff
2019-01-21 Mark AbrahamFix trjconv -ndec tree | commitdiff
2019-01-18 Mark AbrahamDisabled internal clFFT when using MSVC with OpenCL tree | commitdiff
2019-01-16 Paul BauerFix memory leak in solvate tree | commitdiff
2019-01-14 Mark AbrahamImprove portability of PME on GPU code tree | commitdiff
2019-01-10 Mark AbrahamAdd more checks for division by zero tree | commitdiff
2019-01-09 Berk HessFix gcc-8 release warnings in tng_io tree | commitdiff
2019-01-08 Mark AbrahamFix trjconv -ndec tree | commitdiff
2019-01-08 Mark AbrahamSimplify reporting of GPU selection tree | commitdiff
2019-01-04 Szilárd PállFix formatting warning tree | commitdiff
2019-01-03 Berk HessFix segmentation fault in DD code tree | commitdiff
2019-01-02 Szilárd PállDo not whitelist the use of OpenCL 1.1 API tree | commitdiff
2018-12-31 Kevin BoydOnly report intra-sim communication with multiple ranks tree | commitdiff
2018-12-31 Paul BauerMerge branch release-2018 into release-2019 tree | commitdiff
2018-12-22 Paul BauerFix mdrun -nb GPU on non-gpu builds tree | commitdiff
2018-12-22 Szilárd PállRuntime check of device OpenCL support tree | commitdiff
2018-12-22 Mark AbrahamFix unused parameter warning tree | commitdiff
2018-12-22 Aleksei IupinovAdd a sanity check for OpenCL devices tree | commitdiff
2018-12-22 Jiannan LiuMissing factor of 2 in cos-acceleration tree | commitdiff
2018-12-20 Szilárd PállFix CUDA compiled target-device compatibility check tree | commitdiff
2018-12-20 Szilárd PállCorrect CUDA compatibility check tree | commitdiff
2018-12-20 Szilárd PállMerge "Merge branch release-2018 into release-2019... tree | commitdiff
2018-12-19 M. Eric IrrgangRestrict number of OpenMP threads during testing. tree | commitdiff
2018-12-19 Jiannan LiuMissing factor of 2 in cos-acceleration tree | commitdiff
2018-12-17 Szilárd PállFix GMX_BUILD_OWN_FFTW_URL CMake cache entry type tree | commitdiff
2018-12-17 Paul BauerMerge branch release-2018 into release-2019 tree | commitdiff
2018-12-14 Berk HessFix LINCS triangle constraining with OpenMP tree | commitdiff
2018-12-14 Berk HessFixed nullptr derefence in LINCS error tree | commitdiff
2018-12-14 Berk HessFix LINCS triangle constraining with OpenMP tree | commitdiff
2018-12-13 Roland SchulzRemove unused MdrunComparisonFixture tree | commitdiff
2018-12-13 Szilárd PállAvoid spurious timing in bonded GPU launch subcounter tree | commitdiff
2018-12-12 Berk HessTemporary fix for OpenCL PME gather tree | commitdiff
2018-12-12 Szilárd PállImprove DLB report/note tree | commitdiff
2018-12-11 Szilárd PállTweak the bonded GPU energy copy/wait operations tree | commitdiff
2018-12-11 Berk HessFix update groups with 2D/3D DLB tree | commitdiff
2018-12-11 Berk HessMake large PME grids work on GPU tree | commitdiff
2018-12-10 Paul BauerDisable gmxapi by default tree | commitdiff
2018-12-10 Mark AbrahamMake only mdrun report process ID tree | commitdiff
2018-12-10 Pascal MerzFailproof signal conversion tree | commitdiff
2018-12-06 boristimUpdates to do_dssp tree | commitdiff
2018-12-06 Szilárd PállAdd Bonded GPU launch overhead cycle subcounter tree | commitdiff
2018-12-06 Szilárd PállSwap the order of GPU bonded and nonbonded launch tree | commitdiff
2018-12-06 Szilárd PállFix conditional in nonlocal nbnxn GPU work skipping tree | commitdiff
2018-12-06 Szilárd PállSplit nbnxn input copy and kernel launch tree | commitdiff
2018-12-05 Szilárd PállCorrect thread count in the PME GPU reduction tree | commitdiff
2018-12-05 Berk HessMake large PME grids work on GPU tree | commitdiff
2018-12-03 Mark AbrahamMove responsibility for PME reduction to its module tree | commitdiff
2018-12-03 Paul BauerFix energy history reading tree | commitdiff
2018-11-29 Paul BauerFix energy history reading tree | commitdiff
2018-11-29 Magnus LundborgMake pull with COM from previous step work with MPI tree | commitdiff
2018-11-28 Paul BauerFix gcc-8 warnings tree | commitdiff
2018-11-28 Mark AbrahamIntroduce GpuBonded tree | commitdiff
2018-11-27 Szilárd PállAdd tweaks to support ARMPL for FFTs tree | commitdiff
2018-11-26 Paul BauerFix newline printing in -v output tree | commitdiff
2018-11-26 Berk HessFix FP exception in pull code tree | commitdiff
2018-11-26 Mark AbrahamClean up initial log output tree | commitdiff
2018-11-22 Mark AbrahamIntroduce PpForceWorkload tree | commitdiff
2018-11-21 Paul BauerMerge branch release-2018 into release-2019 tree | commitdiff
2018-11-20 Mark AbrahamPartial revert of "Fix inefficient shell minimization" tree | commitdiff
2018-11-19 Joe Jordanfix unused variable warning from gmxapi compilation tree | commitdiff
2018-11-19 Mark AbrahamFix inefficient shell minimization tree | commitdiff
2018-11-18 David van der SpoelAdded citation for new analysis functionality. tree | commitdiff
2018-11-16 M. Eric IrrgangExpand gmxapi testing to include thread-MPI. tree | commitdiff
2018-11-16 M. Eric IrrgangRemove extraneous CMake config. tree | commitdiff
2018-11-16 Berk Hessgrompp now checks tau-p>=2*tau-t with NH+PR tree | commitdiff
2018-11-15 Mark AbrahamFix checkpoint restart of tpr with infinite step count tree | commitdiff
2018-11-15 Paul BauerRework GMXAPI tests tree | commitdiff
2018-11-15 Mark AbrahamRelax arbitrary tolerance on rerun test tree | commitdiff
2018-11-14 Mark AbrahamFix OpenCL mdrun from installed path tree | commitdiff
2018-11-14 Alan GrayAdded Alan and Jon to List of Contributers tree | commitdiff
2018-11-14 Mark AbrahamMore warning suppressions for QMMM code tree | commitdiff
2018-11-14 M. Eric IrrgangNote GMXAPI CMake variables and build targets. tree | commitdiff
2018-11-12 Joe JordanAdd coolquotes tree | commitdiff
2018-11-11 Viacheslav BolnykhFixing segfault in parallel MiMiC QM/MM runs tree | commitdiff
2018-11-11 David van der SpoelFix entropy calculation in gmx anaeig tree | commitdiff
2018-11-09 Mark AbrahamDisabled FPE checking for non-release builds tree | commitdiff
2018-11-09 David van der SpoelChange get_atom_index to allow multiple molecules. tree | commitdiff
2018-11-08 Paul BauerGive error when rerun with identical file names tree | commitdiff
2018-11-08 Paul BauerIssue fatal error if checkpoint does not suit the .tpr tree | commitdiff
2018-11-08 Paul BauerActually fix gmx helix segmentation fault tree | commitdiff
2018-11-08 Berk HessFix bug with DD for dims without PBC tree | commitdiff
2018-11-07 Mark AbrahamSuppress clang warnings about QMMM code tree | commitdiff
2018-11-07 Szilárd PállEliminate macro that expands to variable in PME GPU tree | commitdiff
2018-11-07 Szilárd PállEnsure minimum exec width of the PME OpenCL kernels tree | commitdiff
2018-11-07 Paul BauerAdd global directory for simulation test inputs tree | commitdiff
2018-11-05 Mark AbrahamMake PME OpenCL enabled only for AMD devices tree | commitdiff
2018-11-05 Mark AbrahamRemove source file with no content tree | commitdiff
2018-11-05 Paul BauerMake QM/MM code always compile tree | commitdiff
2018-11-05 Alexey ShvetsovDisable -Wno-missing-prototypes tree | commitdiff
2018-11-05 Paul BauerFix formatting issue tree | commitdiff
2018-11-02 Mark AbrahamQuiet unused variable warnings tree | commitdiff
2018-11-01 Berk HessFix broken update groups tree | commitdiff
2018-11-01 M. Eric IrrgangFully define symbols in restraintpotential.h tree | commitdiff
2018-11-01 M. Eric IrrgangAdd missing blame for restraint module files. tree | commitdiff
2018-10-31 Berk HessLimit auto assignment of bondeds to GPUs tree | commitdiff
2018-10-31 Berk HessPin important buffers in CUDA bondeds tree | commitdiff
2018-10-31 Jonathan VincentAdd CUDA bonded kernels tree | commitdiff
2018-10-31 Berk HessWork around expanded ensemble issues tree | commitdiff
2018-10-31 Berk HessFix FP exception in energy reduction tree | commitdiff
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