BioD PNPI Git Repos - alexxy/gromacs.git/history

biod.pnpi.spb.ru / alexxy / gromacs.git / history

[alexxy/gromacs.git] / src / gromacs / mdrun / runner.cpp

2020-03-16	Christian Blau	Remove dysfunctional QMMM interface pt2	blob \| commitdiff \| raw
2020-03-13	Artem Zhmurov	Combine initialization routines for GPUs assigned to...	blob \| commitdiff \| raw \| diff to current
2020-03-13	Mark Abraham	Require padded atom data for PME GPU	blob \| commitdiff \| raw \| diff to current
2020-03-13	Artem Zhmurov	Make DeviceStream into a class	blob \| commitdiff \| raw \| diff to current
2020-03-11	Artem Zhmurov	Fix the post-submit failures	blob \| commitdiff \| raw \| diff to current
2020-03-11	Artem Zhmurov	Take over management of OpenCL context from PME and...	blob \| commitdiff \| raw \| diff to current
2020-03-09	Artem Zhmurov	Make DeviceContext into a proper class	blob \| commitdiff \| raw \| diff to current
2020-03-09	M. Eric Irrgang	Consolidate logic for whether to use ModularSimulator.	blob \| commitdiff \| raw \| diff to current
2020-03-05	Christian Blau	Add function calls to MdModules to sign up for notifica...	blob \| commitdiff \| raw \| diff to current
2020-03-04	Paul Bauer	Merge "Merge branch release-2020 into master"	blob \| commitdiff \| raw \| diff to current
2020-03-04	Paul Bauer	Merge branch release-2020 into master	blob \| commitdiff \| raw \| diff to current
2020-03-03	Artem Zhmurov	Move the PmePPCommGpu initialization from forcerec...	blob \| commitdiff \| raw \| diff to current
2020-02-28	Paul Bauer	Merge branch release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2020-02-25	Szilárd Páll	Improve GPU update tasks assignment consistency	blob \| commitdiff \| raw \| diff to current
2020-02-23	ejjordan	Use more forward declarations to removed header depende...	blob \| commitdiff \| raw \| diff to current
2020-02-18	Christian Blau	Split MdModuleNotifications into topics	blob \| commitdiff \| raw \| diff to current
2020-02-17	Szilárd Páll	Add simulation workload flag for dipole computation	blob \| commitdiff \| raw \| diff to current
2020-02-15	Alan Gray	Multiple pulses for GPU Halo Exchange	blob \| commitdiff \| raw \| diff to current
2020-02-14	Pascal Merz	Fix reading of checkpoints with Parrinello-Rahman ...	blob \| commitdiff \| raw \| diff to current
2020-02-14	Pascal Merz	Move modular simulator decision before checkpoint loading	blob \| commitdiff \| raw \| diff to current
2020-02-06	Artem Zhmurov	Move DeviceInfo into GPU traits	blob \| commitdiff \| raw \| diff to current
2020-02-05	Artem Zhmurov	Move non-bonded initialization out of the forcerec	blob \| commitdiff \| raw \| diff to current
2020-02-01	Artem Zhmurov	Merge "Merge branch origin/release-2020 into master"	blob \| commitdiff \| raw \| diff to current
2020-01-28	Paul Bauer	Merge branch origin/release-2020 into master	blob \| commitdiff \| raw \| diff to current
2020-01-16	Szilárd Páll	Fix PME run mode without PME	blob \| commitdiff \| raw \| diff to current
2020-01-15	Berk Hess	Fix multisim with parallel simulation	blob \| commitdiff \| raw \| diff to current
2020-01-13	Artem Zhmurov	Report if update is running on the GPU or on the CPU	blob \| commitdiff \| raw \| diff to current
2020-01-09	Artem Zhmurov	Make PBC type enumeration into PbcType enum class	blob \| commitdiff \| raw \| diff to current
2020-01-09	Mark Abraham	Clean up ewald module internals	blob \| commitdiff \| raw \| diff to current
2020-01-08	Roland Schulz	Merge release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2020-01-07	M. Eric Irrgang	Remove stray "to do".	blob \| commitdiff \| raw \| diff to current
2020-01-07	Paul Bauer	Merge branch origin/release-2020 into master	blob \| commitdiff \| raw \| diff to current
2020-01-07	Paul Bauer	Merge commit d30f2cb6 from release-2020 into master	blob \| commitdiff \| raw \| diff to current
2019-12-31	Artem Zhmurov	Inform user why forcing GPU update is not possible	blob \| commitdiff \| raw \| diff to current
2019-12-31	Artem Zhmurov	Fix gpuupdate matrix	blob \| commitdiff \| raw \| diff to current
2019-12-28	Artem Zhmurov	Change the behavior of the GPU update UI	blob \| commitdiff \| raw \| diff to current
2019-12-28	Mark Abraham	Merge "Merge origin/release-2019 into release-2020...	blob \| commitdiff \| raw \| diff to current
2019-12-27	Artem Zhmurov	Add a note to the log file when -update gpu was set...	blob \| commitdiff \| raw \| diff to current
2019-12-27	Paul Bauer	Merge origin/release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2019-12-20	Szilárd Páll	Enable buffer ops when GMX_GPU_DD_COMMS is set	blob \| commitdiff \| raw \| diff to current
2019-12-17	Szilárd Páll	Add wallcycle counting to StatePropagatorDataGpu	blob \| commitdiff \| raw \| diff to current
2019-12-12	Mark Abraham	Merge "Merge branch 'origin/release-2020' into master"	blob \| commitdiff \| raw \| diff to current
2019-12-12	Paul Bauer	Merge branch 'origin/release-2020' into master	blob \| commitdiff \| raw \| diff to current
2019-12-12	Artem Zhmurov	Allow using GPU update with DD and update groups	blob \| commitdiff \| raw \| diff to current
2019-12-10	Artem Zhmurov	Set GPU update to false in case of a rerun	blob \| commitdiff \| raw \| diff to current
2019-12-03	Paul Bauer	Revert "Enable GPU update with DD when GPU comm feature...	blob \| commitdiff \| raw \| diff to current
2019-12-03	Alan Gray	Enable GPU update with DD when GPU comm features are...	blob \| commitdiff \| raw \| diff to current
2019-12-02	Paul Bauer	Set update to run on GPU by default if possible	blob \| commitdiff \| raw \| diff to current
2019-12-02	Berk Hess	Add check for coupled constraints for CUDA update	blob \| commitdiff \| raw \| diff to current
2019-11-30	Paul Bauer	Merge origin/release-2020 into master	blob \| commitdiff \| raw \| diff to current
2019-11-29	Mark Abraham	Merge branch release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2019-11-27	Mark Abraham	Disable GPU PME-PP communication with mdrun -pmefft cpu	blob \| commitdiff \| raw \| diff to current
2019-11-21	Mark Abraham	Merge branch release-2020	blob \| commitdiff \| raw \| diff to current
2019-11-20	Paul Bauer	Merge 'origin/release-2019' into release-2020	blob \| commitdiff \| raw \| diff to current
2019-11-20	Alan Gray	Move pmePpCommGpu reset outside do_md	blob \| commitdiff \| raw \| diff to current
2019-11-14	Berk Hess	Simplify t_forcerec destruction	blob \| commitdiff \| raw \| diff to current
2019-11-07	Paul Bauer	Apply clang-format to source tree	blob \| commitdiff \| raw \| diff to current
2019-11-01	Berk Hess	Add haveEwaldSurfaceContribution to SimulationWorkload	blob \| commitdiff \| raw \| diff to current
2019-10-31	Alan Gray	Bug fix for event passed to GPU comm features	blob \| commitdiff \| raw \| diff to current
2019-10-31	Berk Hess	Update GPU update restrictions	blob \| commitdiff \| raw \| diff to current
2019-10-29	Paul Bauer	Merge "Merge branch 'release-2019' into master"	blob \| commitdiff \| raw \| diff to current
2019-10-29	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-10-29	Artem Zhmurov	Switch the GPU buffer ops on when update is on GPU	blob \| commitdiff \| raw \| diff to current
2019-10-28	Szilárd Páll	Extend SimulationWorkload with CPU flags	blob \| commitdiff \| raw \| diff to current
2019-10-28	Artem Zhmurov	Allow using update flag	blob \| commitdiff \| raw \| diff to current
2019-10-24	Berk Hess	Add bool useDomainDecomposition in mdrunner	blob \| commitdiff \| raw \| diff to current
2019-10-23	Berk Hess	Move locality.h from nbnxm to mdtypes	blob \| commitdiff \| raw \| diff to current
2019-10-23	Artem Zhmurov	Slight improvements to decideWhetherToUseGpuForUpdate...	blob \| commitdiff \| raw \| diff to current
2019-10-23	Alan Gray	Enable GPU Peer Access in GPU Utilities	blob \| commitdiff \| raw \| diff to current
2019-10-22	Berk Hess	Require -ei for essential dynamics	blob \| commitdiff \| raw \| diff to current
2019-10-21	Szilárd Páll	Override GMX_GPU_DD_COMMS if nonbondeds are off	blob \| commitdiff \| raw \| diff to current
2019-10-21	Artem Zhmurov	Add environment variable that changes the meaning of...	blob \| commitdiff \| raw \| diff to current
2019-10-18	Artem Zhmurov	Remove excessive H2D and D2H copies of velocities when...	blob \| commitdiff \| raw \| diff to current
2019-10-18	Christian Blau	Adaptive force scaling for densityfitting	blob \| commitdiff \| raw \| diff to current
2019-10-17	Szilárd Páll	Disable GMX_GPU_PME_PP_COMMS if PME is not offloaded	blob \| commitdiff \| raw \| diff to current
2019-10-15	Alan Gray	PME/PP GPU Pimpl Class and GPU->CPU Communication for...	blob \| commitdiff \| raw \| diff to current
2019-10-13	Mark Abraham	Ensure environment variable use does not give warnings	blob \| commitdiff \| raw \| diff to current
2019-10-13	Szilárd Páll	Move buffer ops / PME F reduction flags into StepWorkload	blob \| commitdiff \| raw \| diff to current
2019-10-10	Szilárd Páll	Fix conditions for building StatePropagatorDataGpu	blob \| commitdiff \| raw \| diff to current
2019-10-10	Szilárd Páll	Construct a struct with development feature flags	blob \| commitdiff \| raw \| diff to current
2019-10-10	Paul Bauer	Basic population of simulation workload	blob \| commitdiff \| raw \| diff to current
2019-10-07	Artem Zhmurov	Pass the GPU streams to StatePropagatorDataGpu constructor	blob \| commitdiff \| raw \| diff to current
2019-10-07	Mark Abraham	Extend GPU traits class	blob \| commitdiff \| raw \| diff to current
2019-10-07	Artem Zhmurov	Fix a bug in GPU halo exchange initialization	blob \| commitdiff \| raw \| diff to current
2019-10-01	Artem Zhmurov	StatePropagatorDataGpu object to manage GPU forces...	blob \| commitdiff \| raw \| diff to current
2019-10-01	Mark Abraham	Move GPU task assignment	blob \| commitdiff \| raw \| diff to current
2019-10-01	Mark Abraham	Removed dependency on commrec of mdrun setup	blob \| commitdiff \| raw \| diff to current
2019-09-30	Mark Abraham	Make a builder for DD	blob \| commitdiff \| raw \| diff to current
2019-09-30	Szilárd Páll	Move PME GPU program building later	blob \| commitdiff \| raw \| diff to current
2019-09-30	Carsten Kutzner	Corrected a few typos in documentation and comments	blob \| commitdiff \| raw \| diff to current
2019-09-26	Paul Bauer	Revert "Remove update flag again"	blob \| commitdiff \| raw \| diff to current
2019-09-25	Szilárd Páll	Merge remote-tracking branch 'origin/release-2019'	blob \| commitdiff \| raw \| diff to current
2019-09-24	Mark Abraham	Merge "Merge branch release-2019 into master"	blob \| commitdiff \| raw \| diff to current
2019-09-24	Paul Bauer	Merge branch release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-09-23	Paul Bauer	Change MPI setup to communicate TPR as buffer	blob \| commitdiff \| raw \| diff to current
2019-09-22	Paul Bauer	Remove update flag again	blob \| commitdiff \| raw \| diff to current
2019-09-22	Artem Zhmurov	Disable GPU update/constraints when neither PME nor...	blob \| commitdiff \| raw \| diff to current
2019-09-20	Mark Abraham	Refactor to create a GpuTaskAssignments object	blob \| commitdiff \| raw \| diff to current
2019-09-19	Mark Abraham	Use GPU halo exchange only when compatible DD is available	blob \| commitdiff \| raw \| diff to current
2019-09-19	Berk Hess	Remove charge group data from t_forcerec	blob \| commitdiff \| raw \| diff to current
next

Local GROMACS mirror with custom stuff

RSS Atom