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alexxy/gromacs.git
2020-03-03 Paul BauerVersion 2020.1 commit | commitdiff | tree | snapshot
2020-03-03 Paul BauerAlways hash files when building from release tarball commit | commitdiff | tree | snapshot
2020-03-03 Alan GrayAllow PME coordinate send before H2D coordinate transfer commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerAdd Cuda build to gitlab CI commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix center of mass motion removal with frozen atoms commit | commitdiff | tree | snapshot
2020-03-02 Artem ZhmurovUpdate the message on whether update and constraints... commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix grompp unbound atom check commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix nrdf with partial COMM removal commit | commitdiff | tree | snapshot
2020-03-02 Berk HessFix too small pairlist buffer on Intel GPUs commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerRevert "Remove frozen atoms from VCM groups" commit | commitdiff | tree | snapshot
2020-03-02 Paul BauerRemove frozen atoms from VCM groups commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerDefine all CPU NB kernels commit | commitdiff | tree | snapshot
2020-02-28 Jonathan VincentMoves call to choose best performaing kernels to pme_gp... commit | commitdiff | tree | snapshot
2020-02-28 Paul BauerVersion 2019.6 commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzLoosen gmxapi stopsignaler test commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzUse legacy code path for t_graph (modular simulator) commit | commitdiff | tree | snapshot
2020-02-27 Pascal MerzExtract and expose function to determine whether molecu... commit | commitdiff | tree | snapshot
2020-02-26 Pascal MerzFix constraint contribution to dhdl (modular simulator) commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállAvoid mdrun terminate due to GPU sanity check errors commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállDocument NVIDIA OpenCL broken on Volta and Turing commit | commitdiff | tree | snapshot
2020-02-26 Szilárd PállRemove outdated PME-GPU limitation in user guide commit | commitdiff | tree | snapshot
2020-02-26 Pascal MerzFix calculation of reciprocal terms in rerun commit | commitdiff | tree | snapshot
2020-02-25 Magnus LundborgFix out of sync checkpoint files in simulations sharing... commit | commitdiff | tree | snapshot
2020-02-25 Szilárd PállImprove GPU update tasks assignment consistency commit | commitdiff | tree | snapshot
2020-02-25 Paul BauerAvoid integer overflow in dispersion correction commit | commitdiff | tree | snapshot
2020-02-25 Christian BlauDocument density-fit cross-correlation in .mdp options commit | commitdiff | tree | snapshot
2020-02-25 Paul BauerRevert "Expose vsite counting" commit | commitdiff | tree | snapshot
2020-02-24 Paul BauerFix clang-6 image template commit | commitdiff | tree | snapshot
2020-02-22 David van der... Fixed bug in gmx disre due to inconsistency in input. commit | commitdiff | tree | snapshot
2020-02-21 Pascal MerzUse legacy code path for NMR restraints (modular simulator) commit | commitdiff | tree | snapshot
2020-02-21 Pascal MerzCorrect for skewed box in non-DD modular simulator commit | commitdiff | tree | snapshot
2020-02-21 Berk HessAdd fatal error when multisim runs sharing state have... commit | commitdiff | tree | snapshot
2020-02-21 M. Eric IrrgangSimplify GitLab CI Dockerfiles. commit | commitdiff | tree | snapshot
2020-02-20 David van der... Fixed bug in orires code that was checking too strict. commit | commitdiff | tree | snapshot
2020-02-20 David van der... Fixed bug in orires code that was checking too strict. commit | commitdiff | tree | snapshot
2020-02-18 David van der... Fixed typo in GMXRC.csh.cmakein commit | commitdiff | tree | snapshot
2020-02-15 Szilárd PállFix gpuudpate and gpucomm matrix docs commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzExpand test coverage of exact continuation tests commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzFix reading of checkpoints with Parrinello-Rahman ... commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzFix Parrinello-Rahman scaling on initial step (modular... commit | commitdiff | tree | snapshot
2020-02-14 Pascal MerzMove modular simulator decision before checkpoint loading commit | commitdiff | tree | snapshot
2020-02-13 Pascal MerzFix checkNumberOfBondedInteractions bug commit | commitdiff | tree | snapshot
2020-02-13 Pascal MerzExpose vsite counting commit | commitdiff | tree | snapshot
2020-02-11 Szilárd PállFix incorrect GPU update task assignment fallback commit | commitdiff | tree | snapshot
2020-02-10 Szilárd PállAvoid dev flags in triggering gpuupdate nightly matrix commit | commitdiff | tree | snapshot
2020-02-10 Szilárd PállAvoid (re)initializing GPU update without DD commit | commitdiff | tree | snapshot
2020-02-05 Alan GrayBug fix to avoid passing null object into cudaDestroyTe... commit | commitdiff | tree | snapshot
2020-02-05 Berk HessActually fix PME forces with FE without perturbed q/LJ commit | commitdiff | tree | snapshot
2020-02-04 Berk HessActually fix PME forces with FE without perturbed q/LJ commit | commitdiff | tree | snapshot
2020-01-29 Paul BauerWorkaround for Gitlab archive size commit | commitdiff | tree | snapshot
2020-01-24 Szilárd PállFix deadlock in PP-PME balancing startup delay commit | commitdiff | tree | snapshot
2020-01-24 Paul BauerUse utf-8 for python file reading commit | commitdiff | tree | snapshot
2020-01-23 Berk HessFix DD rank count prime check commit | commitdiff | tree | snapshot
2020-01-23 Artem ZhmurovFix a couple of commas in cool quotes commit | commitdiff | tree | snapshot
2020-01-23 Gaurav GargFix PME checks in GPU update assignment decision commit | commitdiff | tree | snapshot
2020-01-22 Berk HessFix illegal memory access in PME communication commit | commitdiff | tree | snapshot
2020-01-22 Berk HessClarify COMM/posres grompp note commit | commitdiff | tree | snapshot
2020-01-21 Paul BauerFix documentation error with doxygen >1.8.16 commit | commitdiff | tree | snapshot
2020-01-17 Paul BauerActually fix Gitlab doc build commit | commitdiff | tree | snapshot
2020-01-17 Paul BauerFix bad link in developer docs commit | commitdiff | tree | snapshot
2020-01-17 Berk HessAdd check for shells and GPU update commit | commitdiff | tree | snapshot
2020-01-16 Berk HessCorrect fixed redmine issue id from 3297 to 3296 commit | commitdiff | tree | snapshot
2020-01-16 Szilárd PállFix PME run mode without PME commit | commitdiff | tree | snapshot
2020-01-16 Paul BauerFix nightly build failure on Gitlab commit | commitdiff | tree | snapshot
2020-01-15 Berk HessFix multisim with parallel simulation commit | commitdiff | tree | snapshot
2020-01-13 Artem ZhmurovReport if update is running on the GPU or on the CPU commit | commitdiff | tree | snapshot
2020-01-13 Paul BauerRevert "Exclude build-system files from CPack" commit | commitdiff | tree | snapshot
2020-01-13 Christoph JunghansgmxManageMPI.cmake: convert MPI FLAGS to lists commit | commitdiff | tree | snapshot
2020-01-10 Szilárd PállImprove mdrun performance user guide commit | commitdiff | tree | snapshot
2020-01-08 Roland SchulzMerge release-2019 into release-2020 commit | commitdiff | tree | snapshot
2020-01-07 Roland SchulzWorkaround for ICC 19u5 and 20initial commit | commitdiff | tree | snapshot
2020-01-07 Roland SchulzAdd support for ICC NextGen with MKL commit | commitdiff | tree | snapshot
2020-01-03 M. Eric IrrgangRemove transitional links for online gmxapi Python... commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerPrepare for 2020.1 commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerGROMACS 2020 release commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerRevert "GROMACS 2020 release" commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerGROMACS 2020 release commit | commitdiff | tree | snapshot
2020-01-01 Erik LindahlAdd link to paper explaining GROMOS twin-range issues. commit | commitdiff | tree | snapshot
2019-12-31 Mark AbrahamAvoid 386 O3 codegen bug even more commit | commitdiff | tree | snapshot
2019-12-31 Artem ZhmurovInform user why forcing GPU update is not possible commit | commitdiff | tree | snapshot
2019-12-31 Artem ZhmurovAdd description of GMX_FORCE_UPDATE_DEFAULT_GPU dev... commit | commitdiff | tree | snapshot
2019-12-31 Artem ZhmurovFix gpuupdate matrix commit | commitdiff | tree | snapshot
2019-12-30 Mark AbrahamTests that verify serializer behaviours commit | commitdiff | tree | snapshot
2019-12-30 Mark AbrahamRemove use of tuple in LINCS code for GPU implementation commit | commitdiff | tree | snapshot
2019-12-30 Paul BauerFix build error with wrong name from cached cmake file commit | commitdiff | tree | snapshot
2019-12-29 Erik LindahlWrite TPR body as opaque XDR data in big-endian format commit | commitdiff | tree | snapshot
2019-12-28 Artem ZhmurovChange the behavior of the GPU update UI commit | commitdiff | tree | snapshot
2019-12-28 M. Eric IrrgangResolve CMake ambiguities for gmxapi Python package... commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerChange releng to give information about Gitlab commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerExtend information for GPU update commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerExclude build-system files from CPack commit | commitdiff | tree | snapshot
2019-12-28 Mark AbrahamMerge "Merge origin/release-2019 into release-2020... commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerRemove membed from features commit | commitdiff | tree | snapshot
2019-12-28 Paul BauerDeprecate support for Armv7 commit | commitdiff | tree | snapshot
2019-12-27 Artem ZhmurovAdd a note to the log file when -update gpu was set... commit | commitdiff | tree | snapshot
2019-12-27 Paul BauerAdd copyright check and improve cache usage commit | commitdiff | tree | snapshot
2019-12-27 Paul BauerMerge origin/release-2019 into release-2020 commit | commitdiff | tree | snapshot
2019-12-27 Artem ZhmurovClean bad auto-format in decidegpuusage doxygen comments commit | commitdiff | tree | snapshot
2019-12-27 M. Eric IrrgangUpdate intersphinx configuration. commit | commitdiff | tree | snapshot
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