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Avoid NMR restraints calls for MTS levels > 0
[alexxy/gromacs.git] / src /
2021-01-12 Berk HessAvoid NMR restraints calls for MTS levels > 0 tree | commitdiff
2021-01-09 Andrey Alekseenkodensityfit: Fix typo in use of iterators tree | commitdiff
2021-01-08 Gilles GouaillardetARM_SVE: misc fixes tree | commitdiff
2021-01-07 Gilles Gouaillardetarm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE... tree | commitdiff
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2021-01-07 Paul BauerWrite copyright output files as utf8 tree | commitdiff
2021-01-05 Kevin BoydFix broken random seed generation. tree | commitdiff
2021-01-05 Kevin BoydFix broken random seed generation. tree | commitdiff
2021-01-05 Christian BlauFix copyright year tree | commitdiff
2021-01-01 Michael ShirtsExpanded ensemble changes. tree | commitdiff
2020-12-18 Alan GrayStage bonded kernel atomics through shared memory tree | commitdiff
2020-12-17 Mark AbrahamUpdate CI image to OneAPI 2021.1.1, add ICC tests. tree | commitdiff
2020-12-15 Mark AbrahamUpdate deprecation statuses tree | commitdiff
2020-12-14 Paul BauerFix pull group index handling tree | commitdiff
2020-12-14 Magnus LundborgFix incorrect AWH free-energy output with multiple... tree | commitdiff
2020-12-11 Pascal MerzRestrict force frame comparison for FEP tests tree | commitdiff
2020-12-11 Pascal MerzFix trx frame reading from modular simulator checkpoint... tree | commitdiff
2020-12-10 Berk HessA check for perturbed listed pairs beyond rlist tree | commitdiff
2020-12-09 Paul BauerFix indexing bug in electric field module tree | commitdiff
2020-12-09 Andrey AlekseenkoFix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels tree | commitdiff
2020-12-09 Mark AbrahamFix compilation and tests with icc 19.1.2 tree | commitdiff
2020-12-09 Pascal MerzFix and activate tests for kv-tree checkpoint functions tree | commitdiff
2020-12-09 Pascal MerzFix dump of checkpoint files tree | commitdiff
2020-12-07 Pascal MerzFix Nose-Hoover conserved energy tree | commitdiff
2020-12-05 Pascal MerzClarify checkpoint mismatch error, and enable in release tree | commitdiff
2020-12-04 Pascal MerzRelax simulator comparison tests tree | commitdiff
2020-12-02 Pascal MerzPrint energy conservation in modular simulator tree | commitdiff
2020-12-02 Pascal MerzFixes post submit broken by 05f02ab82 tree | commitdiff
2020-12-02 Pascal MerzSeparate simulator comparison tests tree | commitdiff
2020-12-02 Pascal MerzFix error when using simulator test with pre-defined... tree | commitdiff
2020-12-02 Pascal MerzFix kinetic energy and temperatures reporting tree | commitdiff
2020-12-02 Pascal MerzModular simulator: Disable invalid code paths tree | commitdiff
2020-11-29 Paul BauerFix build on CentOS 7 tree | commitdiff
2020-11-26 Berk HessFix pull fatal error message tree | commitdiff
2020-11-25 Paul BauerFix cyclecounters on x32 tree | commitdiff
2020-11-25 Gilles GouaillardetFix frexp() for ARM SVE SIMD tree | commitdiff
2020-11-24 Mark AbrahamStop GoogleTest requiring ancient CMake minimum versions tree | commitdiff
2020-11-24 Erik LindahlFix frexp() for ARM neon SIMD. tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... tree | commitdiff
2020-11-24 Paul BauerFix gmx h2order -d option tree | commitdiff
2020-11-24 Erik LindahlMake sure frexp() returns correct for argument 0.0 tree | commitdiff
2020-11-24 Artem ZhmurovImprove handling of CUDA API errors tree | commitdiff
2020-11-23 Paul BauerFixes for Intel and container build fixes tree | commitdiff
2020-11-23 Magnus LundborgProperly check if there are perturbed constraints or... tree | commitdiff
2020-11-23 Artem ZhmurovMake corresponding device active before each TestDevice... tree | commitdiff
2020-11-23 Artem ZhmurovRemove coolquote that sounds offensive without context tree | commitdiff
2020-11-13 Gilles GouaillardetDetect ARM SVE Vector length if possible tree | commitdiff
2020-11-12 Paul BauerFix thread mpi linking for mdrun only build tree | commitdiff
2020-11-11 Paul BauerFix gmx do_dssp CHARMM support tree | commitdiff
2020-11-11 Szilárd PállFix gcc 9 "warning: ‘unused’ attribute ignored" tree | commitdiff
2020-11-11 Paul BauerFix segmentation fault in gmx pairdist tree | commitdiff
2020-11-11 Berk HessUpdate gmx msd documentation tree | commitdiff
2020-11-10 Andrey AlekseenkoFix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin... tree | commitdiff
2020-11-10 Szilárd PállGPU codepath cycle counting fixes tree | commitdiff
2020-11-10 Mark AbrahamAdd move operations to GpuHaloExchange tree | commitdiff
2020-11-10 Berk HessFix dHdl and foreign energy clearing at checkpointing tree | commitdiff
2020-11-10 Pascal MerzFix MTTK constant energy bugs tree | commitdiff
2020-11-09 Andrey AlekseenkoAdd SYCL implementation of LeapFrogGpu tree | commitdiff
2020-11-09 Andrey AlekseenkoFix intemittent MdrunIOTests segfault tree | commitdiff
2020-11-09 Artem ZhmurovRemove source file that is no longer in use tree | commitdiff
2020-11-09 Szilárd PállFix cycle counting in StatePropagatorDataGpu tree | commitdiff
2020-11-09 Berk HessMove implementation to cpp file tree | commitdiff
2020-11-09 Alan GrayUse dynamically allocated unique pointers for GPU halo... tree | commitdiff
2020-11-06 Andrey AlekseenkoSuggest environment variable to limit visible SYCL... tree | commitdiff
2020-11-06 Artem ZhmurovFix doxygen comments formattig in update.h tree | commitdiff
2020-11-05 Paul BauerAllow pdb2gmx to handle cyclic molecules tree | commitdiff
2020-11-05 Paul BauerAllow CUDA build tests to succeed without GPU tree | commitdiff
2020-11-05 Berk HessDisable MTS with SD integrator tree | commitdiff
2020-11-05 Magnus LundborgSet pbcatom_input in order to pass later checks tree | commitdiff
2020-11-05 Berk HessCopy position restraint parameters with MTS tree | commitdiff
2020-11-05 Mark AbrahamImprove issues with CUDA interacting with std flags tree | commitdiff
2020-11-04 Alan GrayAllow GPU update without GPU DD tree | commitdiff
2020-11-04 Mark AbrahamFix use of config.h in halo exchange tests tree | commitdiff
2020-11-04 Mark AbrahamRemove logging from hardware detection tree | commitdiff
2020-11-03 Alan GrayAdd more halo exchange unit test variations tree | commitdiff
2020-11-03 Szilárd PállAdd missing wallcycle_stop tree | commitdiff
2020-11-03 Alan GrayExtend halo exchange unit test to GPU codepath tree | commitdiff
2020-11-03 Gilles Gouaillardettiming: try to directly retrieve gmx_cycles_calibrate... tree | commitdiff
2020-11-03 Magnus LundborgRemove TODO regarding AWH cover threshold along lambda... tree | commitdiff
2020-11-03 Artem ZhmurovMake the message why GPU bondeds are not available... tree | commitdiff
2020-10-30 Paul BauerFix unused variable warnings tree | commitdiff
2020-10-30 Paul BauerAdd missing fix for Clang CUDA tree | commitdiff
2020-10-30 Paul BauerFix build issues with Clang CUDA tree | commitdiff
2020-10-30 Szilárd PállClang format tree | commitdiff
2020-10-30 Szilárd PállAdd fvec doxygen tree | commitdiff
2020-10-30 Szilárd PállFix AMD OpenCL float3 array optimization bug tree | commitdiff
2020-10-29 Paul BauerFix CUDA code issues tree | commitdiff
2020-10-29 Paul BauerDefault initialize pull datastructures tree | commitdiff
2020-10-28 Andrey AlekseenkoMake dispatchTemplatedFunction compatible with MSVC tree | commitdiff
2020-10-28 Berk HessCorrect AWH initial histogram size tree | commitdiff
2020-10-28 Gilles Gouaillardetoptions: add the eftCSV OptionFileType tree | commitdiff
2020-10-28 Andrey AlekseenkoAdd dispatchTemplatedFunction tree | commitdiff
2020-10-27 Paul BauerFix remaining clang tidy issues with OpenCL tree | commitdiff
2020-10-27 Paul BauerMix minor clang-tidy warning in double tree | commitdiff
2020-10-27 Szilárd PállFix clang-tidy v10 warnigns in OpenCL kernels tree | commitdiff
2020-10-27 M. Eric IrrgangClarify behavior of LegacyMdrunOptions. tree | commitdiff
2020-10-27 Artem ZhmurovRemove unused velocity scaling enum value tree | commitdiff
2020-10-26 Artem ZhmurovClear constraints RMSD values upon domains reset tree | commitdiff
2020-10-23 Roland SchulzFix warning with OneAPI compiler and AVX512 tree | commitdiff
2020-10-22 Artem ZhmurovUse and properly initialize PRNG when hardware random... tree | commitdiff
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