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Add grompp check for usage of "define" field in mdp
[alexxy/gromacs.git] / src /
2019-01-13 Kevin BoydAdd grompp check for usage of "define" field in mdp tree | commitdiff
2019-01-11 Paul BauerMake AtomProperties class with Impl tree | commitdiff
2019-01-11 Mark AbrahamUse enum class for grompp directives tree | commitdiff
2019-01-11 Mark AbrahamAdd helper functionality for safer enumerations tree | commitdiff
2019-01-11 David van der SpoelAdded low-level tests for improper dihedrals. tree | commitdiff
2019-01-10 Berk HessSplit nbnxn_atomdata_init() tree | commitdiff
2019-01-10 Berk HessChange grid pointers in nbnxn search to references tree | commitdiff
2019-01-10 Mark AbrahamAdd more checks for division by zero tree | commitdiff
2019-01-10 Berk HessSplit nbnxn_list_work_t and change to C++ tree | commitdiff
2019-01-10 Paul BauerFix string handling in vmdio tree | commitdiff
2019-01-10 Paul BauerAdd mtop comparison function tree | commitdiff
2019-01-10 Berk HessUse std::vector in NbnxnPairlistCpu tree | commitdiff
2019-01-09 Mark AbrahamFix eioNames tree | commitdiff
2019-01-09 Paul BauerFix uncrustify complaining about files tree | commitdiff
2019-01-09 Kevin BoydClean up thread teardown tree | commitdiff
2019-01-09 Berk HessAdded DefaultInitializationAllocator tree | commitdiff
2019-01-09 Kevin BoydClean up PME load balancing struct tree | commitdiff
2019-01-07 Kevin BoydClean up ekind struct tree | commitdiff
2019-01-07 Mark AbrahamFinish removing group-scheme all-vs-all support tree | commitdiff
2019-01-06 Kevin BoydConvert t_vcm to C++, plugging a memory leak tree | commitdiff
2019-01-04 Berk HessSplit nbnxn pairlist types for CPU and GPU tree | commitdiff
2019-01-04 Berk HessReplace NBNXN_CPU_CLUSTER_I_SIZE by c_nbnxnCpuIClusterSize tree | commitdiff
2019-01-04 Paul BauerChange gmx_localtop_t to C++ tree | commitdiff
2019-01-02 Szilárd PállFix clang 6 warning tree | commitdiff
2019-01-02 Kevin BoydFree topology in non-DD simulations tree | commitdiff
2019-01-02 Mark AbrahamMerge branch release-2019 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
2018-12-31 David van der SpoelMoved generic simulationdatabase code to testutils. tree | commitdiff
2018-12-31 Kevin BoydFree more memory in constraints cleanup tree | commitdiff
2018-12-30 David van der SpoelMoved input files for tests to simulation database. tree | commitdiff
2018-12-30 David van der SpoelImplemented native normal mode analysis tests. tree | commitdiff
2018-12-28 Kevin BoydChange t_extmass pointers to std::vector tree | commitdiff
2018-12-28 Kevin BoydConvert gmx_stochd_t to C++ tree | commitdiff
2018-12-27 Szilárd PállUse std::swap in LINCS tree | commitdiff
2018-12-27 Berk HessUse AtomPair for LINCS indexing tree | commitdiff
2018-12-27 Artem ZhmurovThe tests for LINCS and SHAKE constraints. tree | commitdiff
2018-12-27 Berk HessUse arrayref in LINCS tree | commitdiff
2018-12-27 Kevin BoydUse std::vector for trotter_seq tree | commitdiff
2018-12-27 Kevin BoydMake all thread-mpi threads release cr structure tree | commitdiff
2018-12-27 Kevin BoydRemove unused function declarations in update.h tree | commitdiff
2018-12-26 Kevin BoydFix small leaks in do_md cleanup tree | commitdiff
2018-12-26 Christian Blaumdspan - basic_mdspan and mdspan declaration tree | commitdiff
2018-12-22 Paul BauerFix mdrun -nb GPU on non-gpu builds tree | commitdiff
2018-12-22 David van der SpoelRevert "Removed t_topology from gmx msd" 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
2018-12-21 Berk HessImprove nbnxn cjFromCi() function tree | commitdiff
2018-12-21 Kevin BoydFree global_stat at end of do_md tree | commitdiff
2018-12-21 Kevin BoydCall wallcycle counter cleanup function tree | commitdiff
2018-12-21 Kevin BoydFix leak in legacymdrunoptions tree | commitdiff
2018-12-21 Kevin BoydFix small leak in forcerec tree | commitdiff
2018-12-20 Christian Blaumdspan - basic accessor policy tree | commitdiff
2018-12-20 Christian Blaumdspan - mapping for right layout 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
2018-12-20 David van der SpoelRemoved t_topology from gmx msd 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
2018-12-19 Paul BauerMerge "Merge release-2019 branch into master" tree | commitdiff
2018-12-18 Szilárd PállMerge release-2019 branch into master tree | commitdiff
2018-12-18 Berk HessUse std::vector in LINCS tree | commitdiff
2018-12-17 Szilárd PállFix GMX_BUILD_OWN_FFTW_URL CMake cache entry type tree | commitdiff
2018-12-17 Kevin BoydFix memory leaks in ns cleanup tree | commitdiff
2018-12-17 Kevin BoydFix memory leak at end of do_md 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 BauerUse more const references in topology code 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 David van der SpoelAdded new testing code for normal mode analysis. tree | commitdiff
2018-12-05 Berk HessMake large PME grids work on GPU tree | commitdiff
2018-12-04 David van der SpoelSmall update to mdrun tests. tree | commitdiff
2018-12-04 Christian Blaumdspan - extents of multidimensional arrays. tree | commitdiff
2018-12-04 David van der SpoelRemoved gmx morph tree | commitdiff
2018-12-04 David van der SpoelRemoved gmx dyndom tree | commitdiff
2018-12-04 David van der SpoelRemoved gmx anadock 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
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