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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git] / src / gromacs / mdrun / md.cpp
2020-09-03 Alan GrayFix bug it GPU halo exchange initialization for continu... commit | commitdiff
2020-09-02 Berk HessEnable splitting of listed interaction calculation commit | commitdiff
2020-08-31 Paul BauerMerge branch 'release-2020' into master commit | commitdiff
2020-08-27 Berk HessAdd ForceBuffers class commit | commitdiff
2020-08-20 Magnus LundborgMake it possible to use FEP lambda states as a reaction... commit | commitdiff
2020-08-17 Mark AbrahamSupport oneAPI in gitlab CI commit | commitdiff
2020-08-13 Christian BlauRemove superfluous math utility functions commit | commitdiff
2020-07-31 Mark AbrahamMove code to prepare for multisim class commit | commitdiff
2020-07-29 Kevin BoydFix undefined behavior flagged by UBSAN commit | commitdiff
2020-07-14 Pascal MerzSeparate energy data and element commit | commitdiff
2020-07-06 Berk HessMove foreign potential energy accumulation commit | commitdiff
2020-07-05 Gaurav GargFix cycle counters for "comm.coord" and "Wait + Comm... commit | commitdiff
2020-06-26 Berk HessMove dispersion correction call to do_force() commit | commitdiff
2020-06-24 Berk HessAdd class ListedForces commit | commitdiff
2020-06-09 Artem ZhmurovMake SD stuff private for update.cpp commit | commitdiff
2020-06-09 Artem ZhmurovMake SD stuff private for update.cpp commit | commitdiff
2020-06-08 Artem ZhmurovMove constraints related logic to constraints file commit | commitdiff
2020-05-26 Artem ZhmurovRemove the dependence on Constraints object on t_mdatoms commit | commitdiff
2020-05-23 Artem ZhmurovRemove dependence on t_mdatoms from pull code commit | commitdiff
2020-05-12 Berk HessRefactor virtual site interface commit | commitdiff
2020-05-06 Paul BauerMerge branch 'origin/release-2020' into master commit | commitdiff
2020-04-27 Artem ZhmurovFix the removal of COM velocity in case of GPU update commit | commitdiff
2020-04-08 Mark AbrahamFixes for clang-tidy-9 commit | commitdiff
2020-04-07 Pascal MerzRequire explicit MPI_COMM for gmx_bcast and gmx_barrier commit | commitdiff
2020-04-07 Pascal MerzMake global topology constant in energyOutput.printAnne... commit | commitdiff
2020-04-06 Berk HessMove force buffer resizing to mdsetup commit | commitdiff
2020-04-03 M. Eric IrrgangPrune change-management.rst and update links. commit | commitdiff
2020-04-03 Pascal MerzFix expanded ensemble on checkpoint restarts commit | commitdiff
2020-03-25 Artem ZhmurovMake use of the DeviceStreamManager commit | commitdiff
2020-03-18 Berk HessRemove use of graph in do_force() commit | commitdiff
2020-03-13 Artem ZhmurovMake DeviceStream into a class commit | commitdiff
2020-03-11 Artem ZhmurovTake over management of OpenCL context from PME and... commit | commitdiff
2020-03-05 Berk HessAdd InteractionDefinitions commit | commitdiff
2020-03-04 Paul BauerMerge "Merge branch release-2020 into master" commit | commitdiff
2020-03-04 Paul BauerMerge branch release-2020 into master commit | commitdiff
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 commit | commitdiff
2020-02-25 Magnus LundborgFix out of sync checkpoint files in simulations sharing... commit | commitdiff
2020-02-24 Pascal MerzUse ArrayRef in compute_globals commit | commitdiff
2020-02-21 Berk HessAdd fatal error when multisim runs sharing state have... commit | commitdiff
2020-02-15 Alan GrayMultiple pulses for GPU Halo Exchange commit | commitdiff
2020-02-10 Szilárd PállAvoid (re)initializing GPU update without DD commit | commitdiff
2020-02-06 Szilárd PállRemove mu_tot from compute_globals() commit | commitdiff
2020-02-03 Artem ZhmurovEnable GPU update for supported cases of FEP commit | commitdiff
2020-02-01 Artem ZhmurovMerge "Merge branch origin/release-2020 into master" commit | commitdiff
2020-01-29 Artem ZhmurovRename UpdateConstraintsCuda to UpdateConstraintsGpu commit | commitdiff
2020-01-28 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff
2020-01-09 Artem ZhmurovChange signature of the setPbc(...) method in update... commit | commitdiff
2020-01-09 Artem ZhmurovMake PBC type enumeration into PbcType enum class commit | commitdiff
2020-01-09 Mark AbrahamClean up ewald module internals commit | commitdiff
2020-01-08 Roland SchulzMerge release-2019 into release-2020 commit | commitdiff
2020-01-07 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff
2020-01-07 Paul BauerMerge commit d30f2cb6 from release-2020 into master commit | commitdiff
2019-12-27 Paul BauerMerge origin/release-2019 into release-2020 commit | commitdiff
2019-12-19 Alan GrayFix PME tuning issue when PME-PP communications are... commit | commitdiff
2019-12-19 Szilárd PállPP-PME load balancing improvements commit | commitdiff
2019-12-19 Berk HessFix mdrun appending invalidating energy files commit | commitdiff
2019-12-17 Szilárd PállComment the use of waitCoordinatesCopiedToDevice commit | commitdiff
2019-12-13 Artem ZhmurovClean up outdated comments in md.cpp commit | commitdiff
2019-12-12 Artem ZhmurovAllow using GPU update with DD and update groups commit | commitdiff
2019-12-11 Artem ZhmurovEnable most of the pulling flavors with GPU update commit | commitdiff
2019-12-03 Paul BauerRevert "Enable GPU update with DD when GPU comm feature... commit | commitdiff
2019-12-03 Alan GrayEnable GPU update with DD when GPU comm features are... commit | commitdiff
2019-11-30 Paul BauerMerge origin/release-2020 into master commit | commitdiff
2019-11-29 Mark AbrahamMerge branch release-2019 into release-2020 commit | commitdiff
2019-11-29 Artem ZhmurovRename some variables in GPU Update commit | commitdiff
2019-11-28 Artem ZhmurovFix pressure coupling with GPU update commit | commitdiff
2019-11-27 Artem ZhmurovCombine two booleans in md loop commit | commitdiff
2019-11-25 Artem ZhmurovUse same matrix for Parrinello-Rahman and Berendsen... commit | commitdiff
2019-11-21 Mark AbrahamMerge branch release-2020 commit | commitdiff
2019-11-20 Artem ZhmurovAdd D2H copies for the checkpointing commit | commitdiff
2019-11-20 Artem ZhmurovMove the copy of the velocities for the output closer... commit | commitdiff
2019-11-20 Paul BauerMerge 'origin/release-2019' into release-2020 commit | commitdiff
2019-11-20 Alan GrayMove pmePpCommGpu reset outside do_md commit | commitdiff
2019-11-13 Artem ZhmurovUse same matrix for Parrinello-Rahman and Berendsen... commit | commitdiff
2019-11-07 Paul BauerApply clang-format to source tree commit | commitdiff
2019-10-31 Artem ZhmurovRemove excessive H2D and D2H copies of forces when... commit | commitdiff
2019-10-31 Berk HessUpdate GPU update restrictions commit | commitdiff
2019-10-29 Berk HessDisable pressure coupling with GPU update commit | commitdiff
2019-10-29 Paul BauerMerge "Merge branch 'release-2019' into master" commit | commitdiff
2019-10-29 Paul BauerMerge branch 'release-2019' into master commit | commitdiff
2019-10-29 Alan GrayExplicitly destroy PME-PP GPU communication object commit | commitdiff
2019-10-28 Artem ZhmurovFix missing coordinate D2H copy with GPU update and... commit | commitdiff
2019-10-28 Szilárd PállExtend SimulationWorkload with CPU flags commit | commitdiff
2019-10-23 Berk HessMove locality.h from nbnxm to mdtypes commit | commitdiff
2019-10-22 Berk HessRequire -ei for essential dynamics commit | commitdiff
2019-10-18 Artem ZhmurovRemove excessive H2D and D2H coordinates copies when... commit | commitdiff
2019-10-18 Artem ZhmurovRemove excessive H2D and D2H copies of velocities when... commit | commitdiff
2019-10-16 Artem ZhmurovLink GPU force producer and consumer tasks commit | commitdiff
2019-10-12 Artem ZhmurovCentralize management of coordinates ready on GPU event commit | commitdiff
2019-10-10 Szilárd PállMigrate code to using SimulationWorkload flags commit | commitdiff
2019-10-10 Paul BauerBasic population of simulation workload commit | commitdiff
2019-10-09 Szilárd PállAdd GPU event to mark that coordinate update is done commit | commitdiff
2019-10-07 Artem ZhmurovPass the GPU streams to StatePropagatorDataGpu constructor commit | commitdiff
2019-10-01 Artem ZhmurovStatePropagatorDataGpu object to manage GPU forces... commit | commitdiff
2019-10-01 Berk HessAlways output correct kinetic at last step commit | commitdiff
2019-09-27 Artem ZhmurovSlight improvements to GPU update/constraints initializ... commit | commitdiff
2019-09-27 Artem ZhmurovIntroduce stream management to GPU Update-Constraints commit | commitdiff
2019-09-26 Berk HessMade mdrun appending work again commit | commitdiff
2019-09-25 Szilárd PállMerge remote-tracking branch 'origin/release-2019' commit | commitdiff
2019-09-24 Paul BauerMerge branch release-2019 into master commit | commitdiff
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