biod.pnpi.spb.ru / alexxy / gromacs.git / history
? search:
summary | shortlog | log | commit | commitdiff | tree
first ⋅ prev ⋅ next
Make pull with COM from previous step work with MPI
[alexxy/gromacs.git] / src /
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
2018-10-31 Berk HessCorrect VV integrator nstcalcenergy use tree | commitdiff
2018-10-31 Berk HessCorrect grompp nstexpanded/nstcalcenergy check tree | commitdiff
2018-10-30 Mark AbrahamRename to GMX_OPENCL_NB_CLUSTER_SIZE tree | commitdiff
2018-10-26 Mark AbrahamMerge "Merge branch release-2018 into release-2019... tree | commitdiff
2018-10-26 Mark AbrahamMerge branch release-2018 into release-2019 tree | commitdiff
2018-10-26 Berk HessAdd missing mass term to deltaH tree | commitdiff
2018-10-25 Mark AbrahamIntroduce ArrayRefWithPadding tree | commitdiff
2018-10-24 Paul BauerUpdate QM gaussian interface tree | commitdiff
2018-10-24 Paul BauerFix MPI w/o MPI_IN_PLACE tree | commitdiff
2018-10-23 Berk HessAdd missing constraint term to deltaH tree | commitdiff
2018-10-23 Joe JordanProperly attribute work and use correct dates for binar... tree | commitdiff
2018-10-22 Paul BauerGROMACS 2019 first beta release tree | commitdiff
2018-10-21 Berk HessFix mdrun start/end time print tree | commitdiff
2018-10-19 M. Eric IrrgangDocumentation bug in gmxapi/context.h tree | commitdiff
2018-10-18 Paul BauerFix segmentation fault in gmx helix tree | commitdiff
2018-10-18 Berk HessAdd env.var. to disable update groups tree | commitdiff
2018-10-16 Mark AbrahamEliminated t_ifunc from t_interaction_function tree | commitdiff
2018-10-16 Magnus LundborgMove gmx_ffparams_t to forcefieldparameters tree | commitdiff
2018-10-16 Mark AbrahamTask assignment for bonded interactions on CUDA GPUs tree | commitdiff
2018-10-16 Mark AbrahamFix compiler issues tree | commitdiff
2018-10-16 Mark AbrahamRemoved support for NVIDIA CC 2.x devices (codename... tree | commitdiff
2018-10-15 Mark AbrahamImprove robustness of end-to-end testing tree | commitdiff
2018-10-15 Mark AbrahamCreate ExclusionBlocks tree | commitdiff
2018-10-15 Mark AbrahamDe-duplicating mdrun setup tree | commitdiff
2018-10-15 Magnus LundborgEnable output of average pull force and positions. tree | commitdiff
2018-10-15 M. Eric IrrgangPreparation for de-duplicating mdrun setup tree | commitdiff
2018-10-14 M. Eric IrrgangAdd some "to do"s for MDModules and Impl. tree | commitdiff
2018-10-14 Mark AbrahamFix compiler warnings tree | commitdiff
2018-10-14 M. Eric IrrgangResolve some linter warnings. tree | commitdiff
2018-10-14 Szilárd PállFix more clang-6 warnings in CUDA code tree | commitdiff
2018-10-14 M. Eric IrrgangTest signaling facility through session resources. tree | commitdiff
2018-10-14 Szilárd PállModernize OpenCL memory allocation flags tree | commitdiff
2018-10-14 M. Eric IrrgangClean up gmxapi testsupport output. tree | commitdiff
2018-10-14 M. Eric Irrganggmxapi::UsageError tree | commitdiff
2018-10-14 M. Eric IrrgangAllow API access to simulation signals. tree | commitdiff
2018-10-13 Aleksei IupinovAdd and enable PME OpenCL tree | commitdiff
2018-10-13 Mark AbrahamQuiet compiler warnings tree | commitdiff
2018-10-13 Viacheslav BolnykhUpdated name of intemolecular exclusions function tree | commitdiff
2018-10-13 Mark AbrahamDeprecate various functionality in GROMACS 2019 tree | commitdiff
2018-10-12 M. Eric IrrgangAdd gmxapi session resources. tree | commitdiff
2018-10-12 M. Eric IrrgangEnable restraints facilities. tree | commitdiff
2018-10-12 M. Eric IrrgangAdd API for adding MDModules / Restraints. tree | commitdiff
2018-10-12 Berk HessImplement assigning bondeds to the GPU tree | commitdiff
2018-10-12 M. Eric IrrgangInitialize force vector in PotentialPointData constructor. tree | commitdiff
2018-10-12 M. Eric IrrgangAdd restraints framework. tree | commitdiff
2018-10-12 Viacheslav BolnykhImplemented QM/MM workflow inside core GROMACS tree | commitdiff
2018-10-11 David van der SpoelReinstated quasiharmonic entropy calculation in gmx... tree | commitdiff
2018-10-11 M. Eric IrrgangAdd gmxapi::Workflow. tree | commitdiff
2018-10-11 M. Eric IrrgangAdd gmxapi::Session. tree | commitdiff
2018-10-11 Mark AbrahamFix PaddedVector issues tree | commitdiff
next
Local GROMACS mirror with custom stuff