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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git] / src / gromacs / mdrun / runner.cpp
2020-09-09 Artem ZhmurovRestore GMX_FORCE_UPDATE_DEFAULT_GPU environment varibl... commit | commitdiff
2020-09-08 Alan GrayBug fix in call to deviceStreamManager constructor commit | commitdiff
2020-09-07 Artem ZhmurovFix clang-format commit | commitdiff
2020-09-07 M. Eric IrrgangReplace filename-based initialization functions. commit | commitdiff
2020-09-07 Artem ZhmurovAccess the device status directly, remove the getter commit | commitdiff
2020-09-06 Pascal MerzPrepare legacy checkpoint for modular simulator checkpo... 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 Alan GrayAvoid seg fault when PME-PP GPU comm flag is used in... commit | commitdiff
2020-08-27 M. Eric IrrgangClarify t_inputrec allocation logic in runner.cpp. commit | commitdiff
2020-08-27 M. Eric IrrgangUse a heap object for inputrec in gmx::Mdrunner::mdrunn... commit | commitdiff
2020-08-24 Artem ZhmurovMove GPU devices management into hardware subfolder commit | commitdiff
2020-08-04 Erik LindahlSimplified uniform GPU selection in CMake commit | commitdiff
2020-07-29 Kevin BoydFix undefined behavior flagged by UBSAN commit | commitdiff
2020-07-20 Magnus LundborgTwo sets of coefficients for Coulomb FEP PME on GPU commit | commitdiff
2020-07-15 Mark AbrahamDivide default communicator from DD communicators commit | commitdiff
2020-07-09 Pascal MerzDivide default communicator from DD communicators commit | commitdiff
2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.add() for BoxDeformationHandle. commit | commitdiff
2020-06-26 M. Eric IrrgangUse TopologyData. commit | commitdiff
2020-06-26 M. Eric IrrgangUse IonSwapping parameter. commit | commitdiff
2020-06-26 M. Eric IrrgangUse CenterOfMassPulling commit | commitdiff
2020-06-26 M. Eric IrrgangUse ReplicaExchange member instead of build() argument. commit | commitdiff
2020-06-26 M. Eric IrrgangUse SimulatorModules parameter. commit | commitdiff
2020-06-26 M. Eric IrrgangUse InteractiveMD SimulatorBuilder parameter. commit | commitdiff
2020-06-26 M. Eric IrrgangUse LegacyInput. commit | commitdiff
2020-06-26 M. Eric IrrgangUse ConstraintsParam. commit | commitdiff
2020-06-26 M. Eric IrrgangMove Profiling parameter out of simulatorbuilder.build() commit | commitdiff
2020-06-26 M. Eric IrrgangUse SimulatorEnv commit | commitdiff
2020-06-26 M. Eric IrrgangInterface for remaining SimulatorBuilder.add() methods. commit | commitdiff
2020-06-26 ejjordanCompletely encapsulate membed logic in MembedHolder commit | commitdiff
2020-06-26 Artem ZhmurovMake holder for simulation configuration commit | commitdiff
2020-06-26 Prashanth KanduriUse SimulatorStateData. commit | commitdiff
2020-06-26 ejjordanAdd MembedHolder for SimulatorBuilder. commit | commitdiff
2020-06-26 M. Eric IrrgangSimulatorBuilder.add() for StopHandlerBuilder. commit | commitdiff
2020-06-26 M. Eric IrrgangImplement SimulatorBuilder.build() commit | commitdiff
2020-06-24 Berk HessAdd class ListedForces commit | commitdiff
2020-06-19 M. Eric IrrgangRemove workaround for gcc bug 58265. commit | commitdiff
2020-05-26 Artem ZhmurovRemove the dependence on Constraints object on t_mdatoms 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 ZhmurovMove PBC setup out of the launchKernel(...) in GPU... commit | commitdiff
2020-04-23 Pascal MerzMake boxdeformation independent of t_commrec commit | commitdiff
2020-04-22 Pascal MerzMake init_dires independent of t_commrec 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
2020-04-03 M. Eric IrrgangPrune change-management.rst and update links. commit | commitdiff
2020-03-25 Artem ZhmurovMake use of the DeviceStreamManager commit | commitdiff
2020-03-19 Artem ZhmurovStore DeviceInformation inside the DeviceContext class commit | commitdiff
2020-03-16 Christian BlauRemove dysfunctional QMMM interface pt2 commit | commitdiff
2020-03-13 Artem ZhmurovCombine initialization routines for GPUs assigned to... commit | commitdiff
2020-03-13 Mark AbrahamRequire padded atom data for PME GPU commit | commitdiff
2020-03-13 Artem ZhmurovMake DeviceStream into a class commit | commitdiff
2020-03-11 Artem ZhmurovFix the post-submit failures commit | commitdiff
2020-03-11 Artem ZhmurovTake over management of OpenCL context from PME and... commit | commitdiff
2020-03-09 Artem ZhmurovMake DeviceContext into a proper class commit | commitdiff
2020-03-09 M. Eric IrrgangConsolidate logic for whether to use ModularSimulator. commit | commitdiff
2020-03-05 Christian BlauAdd function calls to MdModules to sign up for notifica... 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
2020-03-03 Artem ZhmurovMove the PmePPCommGpu initialization from forcerec... commit | commitdiff
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 commit | commitdiff
2020-02-25 Szilárd PállImprove GPU update tasks assignment consistency commit | commitdiff
2020-02-23 ejjordanUse more forward declarations to removed header depende... commit | commitdiff
2020-02-18 Christian BlauSplit MdModuleNotifications into topics commit | commitdiff
2020-02-17 Szilárd PállAdd simulation workload flag for dipole computation commit | commitdiff
2020-02-15 Alan GrayMultiple pulses for GPU Halo Exchange commit | commitdiff
2020-02-14 Pascal MerzFix reading of checkpoints with Parrinello-Rahman ... commit | commitdiff
2020-02-14 Pascal MerzMove modular simulator decision before checkpoint loading commit | commitdiff
2020-02-06 Artem ZhmurovMove DeviceInfo into GPU traits commit | commitdiff
2020-02-05 Artem ZhmurovMove non-bonded initialization out of the forcerec commit | commitdiff
2020-02-01 Artem ZhmurovMerge "Merge branch origin/release-2020 into master" commit | commitdiff
2020-01-28 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff
2020-01-16 Szilárd PállFix PME run mode without PME commit | commitdiff
2020-01-15 Berk HessFix multisim with parallel simulation commit | commitdiff
2020-01-13 Artem ZhmurovReport if update is running on the GPU or on the CPU 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 M. Eric IrrgangRemove stray "to do". 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
2019-12-31 Artem ZhmurovInform user why forcing GPU update is not possible commit | commitdiff
2019-12-31 Artem ZhmurovFix gpuupdate matrix commit | commitdiff
2019-12-28 Artem ZhmurovChange the behavior of the GPU update UI commit | commitdiff
2019-12-28 Mark AbrahamMerge "Merge origin/release-2019 into release-2020... commit | commitdiff
2019-12-27 Artem ZhmurovAdd a note to the log file when -update gpu was set... commit | commitdiff
2019-12-27 Paul BauerMerge origin/release-2019 into release-2020 commit | commitdiff
2019-12-20 Szilárd PállEnable buffer ops when GMX_GPU_DD_COMMS is set commit | commitdiff
2019-12-17 Szilárd PállAdd wallcycle counting to StatePropagatorDataGpu commit | commitdiff
2019-12-12 Mark AbrahamMerge "Merge branch 'origin/release-2020' into master" commit | commitdiff
2019-12-12 Paul BauerMerge branch 'origin/release-2020' into master commit | commitdiff
2019-12-12 Artem ZhmurovAllow using GPU update with DD and update groups commit | commitdiff
2019-12-10 Artem ZhmurovSet GPU update to false in case of a rerun 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
2019-12-02 Paul BauerSet update to run on GPU by default if possible commit | commitdiff
2019-12-02 Berk HessAdd check for coupled constraints for CUDA update 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
2019-11-27 Mark AbrahamDisable GPU PME-PP communication with mdrun -pmefft cpu commit | commitdiff
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