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alexxy/gromacs.git
2018-10-05 Mark AbrahamChange to test TSAN with clang and libomp commit | commitdiff | tree | snapshot
2018-10-05 Roland SchulzFix multiple bugs detected on Windows commit | commitdiff | tree | snapshot
2018-10-05 Roland SchulzOCL: Make variables const commit | commitdiff | tree | snapshot
2018-10-05 M. Eric IrrgangAdd gmxapi::System. commit | commitdiff | tree | snapshot
2018-10-05 Szilárd PállUpdate test matrices with new GPU specifiers commit | commitdiff | tree | snapshot
2018-10-04 Roland SchulzUse subgroup for warp_any and CJ4 prefetch commit | commitdiff | tree | snapshot
2018-10-04 Berk HessMake AVX2 pass TSAN commit | commitdiff | tree | snapshot
2018-10-04 Mark AbrahamReplace CUDA call deprecated in CUDA 10 commit | commitdiff | tree | snapshot
2018-10-04 Mark AbrahamExtract helper functions for preparing for appending commit | commitdiff | tree | snapshot
2018-10-04 Mark AbrahamSimplify EM usage of mdebin commit | commitdiff | tree | snapshot
2018-10-04 Berk HessAdd note to avoid constraints=all-bonds commit | commitdiff | tree | snapshot
2018-10-03 Mark AbrahamUse fast returns in md5 computation commit | commitdiff | tree | snapshot
2018-10-03 Paul BauerChange acceptable precision in minimizer test commit | commitdiff | tree | snapshot
2018-10-03 Magnus LundborgAllow using COM of previous step as PBC reference commit | commitdiff | tree | snapshot
2018-10-03 Mark AbrahamAdd end-to-end tests of energy minimization commit | commitdiff | tree | snapshot
2018-10-03 Paul BauerDisable GMXAPI when only building mdrun commit | commitdiff | tree | snapshot
2018-10-03 M. Eric IrrgangAdd gmxapi::Context. commit | commitdiff | tree | snapshot
2018-10-03 M. Eric IrrgangCombine private sections of Mdrunner definition. commit | commitdiff | tree | snapshot
2018-10-03 Mark AbrahamBasic modernization of md5 handling commit | commitdiff | tree | snapshot
2018-10-03 M. Eric IrrgangMove mdrun mainFunction to client code. commit | commitdiff | tree | snapshot
2018-10-03 M. Eric IrrgangAdd test data for gmxapi. commit | commitdiff | tree | snapshot
2018-10-03 M. Eric IrrgangAdd gmxapi exceptions. commit | commitdiff | tree | snapshot
2018-10-03 Berk HessRemove unnecessary clearing in gmxcpp commit | commitdiff | tree | snapshot
2018-10-03 Berk HessConvert gmx_cpp to C++ commit | commitdiff | tree | snapshot
2018-10-02 Paul BauerFix include formatting in gmxapi commit | commitdiff | tree | snapshot
2018-10-02 M. Eric IrrgangAdd gmxapi::Status. commit | commitdiff | tree | snapshot
2018-10-02 Roland SchulzUse subgroup shuffle for reduction commit | commitdiff | tree | snapshot
2018-10-02 Berk HessUpdate DD cutoffs for update groups commit | commitdiff | tree | snapshot
2018-10-02 Mark AbrahamReduce mdrun tests using group scheme commit | commitdiff | tree | snapshot
2018-10-02 Roland SchulzNarrow scope of ICC compiler work-around commit | commitdiff | tree | snapshot
2018-10-01 Mark AbrahamFix gcc-8 warnings about strings commit | commitdiff | tree | snapshot
2018-10-01 Paul BauerChange get_atom_index to return int commit | commitdiff | tree | snapshot
2018-10-01 Mark AbrahamAdd release notes for removing non-reproducible aspects commit | commitdiff | tree | snapshot
2018-10-01 Mark AbrahamTests for md5 computation on open files commit | commitdiff | tree | snapshot
2018-09-30 Berk HessCorrect update group angle param type commit | commitdiff | tree | snapshot
2018-09-30 Bernhard M... Do not gather CPU, user and host info about the build... commit | commitdiff | tree | snapshot
2018-09-29 Mark AbrahamRemove NVML support commit | commitdiff | tree | snapshot
2018-09-29 Szilárd PállFix constraints cycle counting commit | commitdiff | tree | snapshot
2018-09-29 Berk HessRefactoring in calc_verletbuf.cpp commit | commitdiff | tree | snapshot
2018-09-29 Mark AbrahamStop ICC ICE commit | commitdiff | tree | snapshot
2018-09-29 Berk HessAdd UpdateGroupsCog to DD commit | commitdiff | tree | snapshot
2018-09-28 Mark AbrahamUse more default initialization of mdrun structs commit | commitdiff | tree | snapshot
2018-09-28 Mark AbrahamMake some symbols in gmxpre-config.h always defined commit | commitdiff | tree | snapshot
2018-09-27 Roland SchulzRecognize Intel GPU as compatible commit | commitdiff | tree | snapshot
2018-09-27 Berk HessMove maxReferenceTemperature() to inputrec commit | commitdiff | tree | snapshot
2018-09-27 Berk HessImprove update group radii commit | commitdiff | tree | snapshot
2018-09-27 Berk HessReorganize RVec scaling functions commit | commitdiff | tree | snapshot
2018-09-27 Kevin BoydReduce preprocessor dependency in resourcedivision.cpp commit | commitdiff | tree | snapshot
2018-09-26 Pascal Merz(Re-)fix typo in DD load balancing printing commit | commitdiff | tree | snapshot
2018-09-26 Berk HessExtract settle test water coordinates commit | commitdiff | tree | snapshot
2018-09-26 Magnus LundborgAdded pullCheckPbcWithinGroup() to check one group commit | commitdiff | tree | snapshot
2018-09-26 Mark AbrahamClarify distinct paths for mdrun log file handling commit | commitdiff | tree | snapshot
2018-09-26 Berk HessSupport atom groups in nbnxn_search commit | commitdiff | tree | snapshot
2018-09-25 M. Eric IrrgangAllow explicit reset of simulation stop condition. commit | commitdiff | tree | snapshot
2018-09-25 Berk HessAdd UpdateGroupsCog class commit | commitdiff | tree | snapshot
2018-09-25 Magnus LundborgAdd margin as input to pullGroupObeysPbcRestrictions commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzRemove obsolete braces in do_md() commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzRemove rerun from do_md commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzRemove unnecessary functionality from do_rerun commit | commitdiff | tree | snapshot
2018-09-25 Pascal MerzPrepare rerun commit commit | commitdiff | tree | snapshot
2018-09-24 M. Eric IrrgangFix gmxapi::Version test regression. commit | commitdiff | tree | snapshot
2018-09-24 Berk HessFix performance report when init_step!=0 commit | commitdiff | tree | snapshot
2018-09-24 Mark AbrahamFix Doxygen links commit | commitdiff | tree | snapshot
2018-09-23 Mark AbrahamLeak less from gromppp with cmap commit | commitdiff | tree | snapshot
2018-09-23 M. Eric IrrgangAdd gmxapi::MDModule. commit | commitdiff | tree | snapshot
2018-09-22 Berk HessAdd update groups boolean to DD commit | commitdiff | tree | snapshot
2018-09-22 Berk HessRename DD constraint booleans commit | commitdiff | tree | snapshot
2018-09-22 Berk HessAdd update groups commit | commitdiff | tree | snapshot
2018-09-21 Szilárd PállBump test timeout only for OpenCL integration tests commit | commitdiff | tree | snapshot
2018-09-21 Roland SchulzFix clang-tidy warnings for clang 7 commit | commitdiff | tree | snapshot
2018-09-21 Pascal MerzMake CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require... commit | commitdiff | tree | snapshot
2018-09-21 Magnus LundborgFixes a bug in pull group size calculation commit | commitdiff | tree | snapshot
2018-09-20 Mark AbrahamUpdate to test with clang-7 commit | commitdiff | tree | snapshot
2018-09-20 Paul BauerSeparate methods to create localtop and t_topology commit | commitdiff | tree | snapshot
2018-09-20 Paul BauerAlways use mtop constructor commit | commitdiff | tree | snapshot
2018-09-20 Berk HessChange pull buffers to std::vector commit | commitdiff | tree | snapshot
2018-09-20 Berk HessFix type bug in trilinic DD code commit | commitdiff | tree | snapshot
2018-09-19 M. Eric IrrgangChange names of gmxapi::Version functions. commit | commitdiff | tree | snapshot
2018-09-19 Berk HessConvert gmx_cmap_t to C++ commit | commitdiff | tree | snapshot
2018-09-19 Berk HessConvert gmx_ffparams_t to C++ commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzDocumentation fix: Rerun and nstlist commit | commitdiff | tree | snapshot
2018-09-18 Berk HessIntroduce extractILists helper function commit | commitdiff | tree | snapshot
2018-09-18 Mark AbrahamSeparated partitioning and dlb code within domdec commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzIntroduce stop handler commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzIntroduce checkpoint handler commit | commitdiff | tree | snapshot
2018-09-18 Pascal MerzIntroduce reset handler commit | commitdiff | tree | snapshot
2018-09-18 Mark AbrahamAdd not_null from GSL commit | commitdiff | tree | snapshot
2018-09-18 Roland SchulzFix bitmask printing commit | commitdiff | tree | snapshot
2018-09-18 Berk HessRefactor ddbox handling commit | commitdiff | tree | snapshot
2018-09-17 M. Eric IrrgangFramework in which to build gmxapi. commit | commitdiff | tree | snapshot
2018-09-17 Paul BauerProperly initialize idef in topologies commit | commitdiff | tree | snapshot
2018-09-17 Berk HessMove ifunc stuff from idef.h to ifunc.h commit | commitdiff | tree | snapshot
2018-09-17 Joe JordanRefactor pdb2gmx in c++ framework commit | commitdiff | tree | snapshot
2018-09-17 Kevin BoydAdded basic tests for gmx msd commit | commitdiff | tree | snapshot
2018-09-17 Berk HessChange pointers to InteractionList to references commit | commitdiff | tree | snapshot
2018-09-17 Pascal MerzFix typo in DD load balancing printing commit | commitdiff | tree | snapshot
2018-09-16 Berk HessRefactoring in DD redistribute commit | commitdiff | tree | snapshot
2018-09-16 Joe JordanMove variables around in pdb2gmx commit | commitdiff | tree | snapshot
2018-09-15 Roland SchulzReplace slave with agent commit | commitdiff | tree | snapshot
2018-09-14 Berk HessRefactor getAtomGroupDistribution() commit | commitdiff | tree | snapshot
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