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

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

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

2021-10-18	Andrey Alekseenko	Disable PME Mixed mode with FEP	blob \| commitdiff \| raw
2021-08-18	Mark Abraham	Ensure restart with update groups always works	blob \| commitdiff \| raw \| diff to current
2021-03-11	Andrey Alekseenko	Disable GPU update in the presence of frozen atoms	blob \| commitdiff \| raw \| diff to current
2021-03-05	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	blob \| commitdiff \| raw \| diff to current
2021-02-25	Pascal Merz	Disable cos acceleration for non leap-frog code paths	blob \| commitdiff \| raw \| diff to current
2021-01-07	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	blob \| commitdiff \| raw \| diff to current
2020-11-29	Paul Bauer	Fix build on CentOS 7	blob \| commitdiff \| raw \| diff to current
2020-11-24	Paul Bauer	Merge branch 'origin/release-2020' into merge-2020...	blob \| commitdiff \| raw \| diff to current
2020-11-04	Mark Abraham	Remove logging from hardware detection	blob \| commitdiff \| raw \| diff to current
2020-11-03	Artem Zhmurov	Make the message why GPU bondeds are not available...	blob \| commitdiff \| raw \| diff to current
2020-10-22	Szilárd Páll	Add missing GPU force reduction cycle counting	blob \| commitdiff \| raw \| diff to current
2020-10-20	Paul Bauer	Merge branch 'origin/release-2020' into merge-release...	blob \| commitdiff \| raw \| diff to current
2020-10-13	Joe Jordan	Fix segfault in pull reading	blob \| commitdiff \| raw \| diff to current
2020-10-07	Paul Bauer	Merge branch 'origin/release-2020' into merge-release...	blob \| commitdiff \| raw \| diff to current
2020-10-06	Artem Zhmurov	Simplify GPU usage decision function signatures	blob \| commitdiff \| raw \| diff to current
2020-10-02	Alan Gray	Use workload data structures for GPU halo exchange...	blob \| commitdiff \| raw \| diff to current
2020-09-30	Andrey Alekseenko	Squash SYCL DeviceContext and DeviceStream	blob \| commitdiff \| raw \| diff to current
2020-09-29	Artem Zhmurov	Don't use fah_fsync	blob \| commitdiff \| raw \| diff to current
2020-09-29	Alan Gray	Redevelopment of GPU Force Reduction/Buffer Ops	blob \| commitdiff \| raw \| diff to current
2020-09-28	Alan Gray	Remove single-dimension limitation from GPU halo exchange	blob \| commitdiff \| raw \| diff to current
2020-09-18	M. Eric Irrgang	Improve naming and docs.	blob \| commitdiff \| raw \| diff to current
2020-09-18	M. Eric Irrgang	Document a Mdrunner::BuilderImplementation member.	blob \| commitdiff \| raw \| diff to current
2020-09-17	Berk Hess	Move bNonbonded flag from t_forcerec to SimulationWorkload	blob \| commitdiff \| raw \| diff to current
2020-09-15	Berk Hess	Fix task assignment with multiruns	blob \| commitdiff \| raw \| diff to current
2020-09-15	Alan Gray	Pass devFlags into createSimulationWorkload replacing...	blob \| commitdiff \| raw \| diff to current
2020-09-14	M. Eric Irrgang	Create and use SimulationInput module.	blob \| commitdiff \| raw \| diff to current
2020-09-09	Artem Zhmurov	Restore GMX_FORCE_UPDATE_DEFAULT_GPU environment varibl...	blob \| commitdiff \| raw \| diff to current
2020-09-08	Alan Gray	Bug fix in call to deviceStreamManager constructor	blob \| commitdiff \| raw \| diff to current
2020-09-07	Artem Zhmurov	Fix clang-format	blob \| commitdiff \| raw \| diff to current
2020-09-07	M. Eric Irrgang	Replace filename-based initialization functions.	blob \| commitdiff \| raw \| diff to current
2020-09-07	Artem Zhmurov	Access the device status directly, remove the getter	blob \| commitdiff \| raw \| diff to current
2020-09-06	Pascal Merz	Prepare legacy checkpoint for modular simulator checkpo...	blob \| commitdiff \| raw \| diff to current
2020-09-02	Berk Hess	Enable splitting of listed interaction calculation	blob \| commitdiff \| raw \| diff to current
2020-08-31	Paul Bauer	Merge branch 'release-2020' into master	blob \| commitdiff \| raw \| diff to current
2020-08-27	Alan Gray	Avoid seg fault when PME-PP GPU comm flag is used in...	blob \| commitdiff \| raw \| diff to current
2020-08-27	M. Eric Irrgang	Clarify t_inputrec allocation logic in runner.cpp.	blob \| commitdiff \| raw \| diff to current
2020-08-27	M. Eric Irrgang	Use a heap object for inputrec in gmx::Mdrunner::mdrunn...	blob \| commitdiff \| raw \| diff to current
2020-08-24	Artem Zhmurov	Move GPU devices management into hardware subfolder	blob \| commitdiff \| raw \| diff to current
2020-08-04	Erik Lindahl	Simplified uniform GPU selection in CMake	blob \| commitdiff \| raw \| diff to current
2020-07-29	Kevin Boyd	Fix undefined behavior flagged by UBSAN	blob \| commitdiff \| raw \| diff to current
2020-07-20	Magnus Lundborg	Two sets of coefficients for Coulomb FEP PME on GPU	blob \| commitdiff \| raw \| diff to current
2020-07-15	Mark Abraham	Divide default communicator from DD communicators	blob \| commitdiff \| raw \| diff to current
2020-07-09	Pascal Merz	Divide default communicator from DD communicators	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Implement SimulatorBuilder.add() for BoxDeformationHandle.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use TopologyData.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use IonSwapping parameter.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use CenterOfMassPulling	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use ReplicaExchange member instead of build() argument.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use SimulatorModules parameter.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use InteractiveMD SimulatorBuilder parameter.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use LegacyInput.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use ConstraintsParam.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Move Profiling parameter out of simulatorbuilder.build()	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Use SimulatorEnv	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Interface for remaining SimulatorBuilder.add() methods.	blob \| commitdiff \| raw \| diff to current
2020-06-26	ejjordan	Completely encapsulate membed logic in MembedHolder	blob \| commitdiff \| raw \| diff to current
2020-06-26	Artem Zhmurov	Make holder for simulation configuration	blob \| commitdiff \| raw \| diff to current
2020-06-26	Prashanth Kanduri	Use SimulatorStateData.	blob \| commitdiff \| raw \| diff to current
2020-06-26	ejjordan	Add MembedHolder for SimulatorBuilder.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	SimulatorBuilder.add() for StopHandlerBuilder.	blob \| commitdiff \| raw \| diff to current
2020-06-26	M. Eric Irrgang	Implement SimulatorBuilder.build()	blob \| commitdiff \| raw \| diff to current
2020-06-24	Berk Hess	Add class ListedForces	blob \| commitdiff \| raw \| diff to current
2020-06-19	M. Eric Irrgang	Remove workaround for gcc bug 58265.	blob \| commitdiff \| raw \| diff to current
2020-05-26	Artem Zhmurov	Remove the dependence on Constraints object on t_mdatoms	blob \| commitdiff \| raw \| diff to current
2020-05-12	Berk Hess	Refactor virtual site interface	blob \| commitdiff \| raw \| diff to current
2020-05-06	Paul Bauer	Merge branch 'origin/release-2020' into master	blob \| commitdiff \| raw \| diff to current
2020-04-27	Artem Zhmurov	Move PBC setup out of the launchKernel(...) in GPU...	blob \| commitdiff \| raw \| diff to current
2020-04-23	Pascal Merz	Make boxdeformation independent of t_commrec	blob \| commitdiff \| raw \| diff to current
2020-04-22	Pascal Merz	Make init_dires independent of t_commrec	blob \| commitdiff \| raw \| diff to current
2020-04-08	Mark Abraham	Fixes for clang-tidy-9	blob \| commitdiff \| raw \| diff to current
2020-04-07	Pascal Merz	Require explicit MPI_COMM for gmx_bcast and gmx_barrier	blob \| commitdiff \| raw \| diff to current
2020-04-03	M. Eric Irrgang	Prune change-management.rst and update links.	blob \| commitdiff \| raw \| diff to current
2020-03-25	Artem Zhmurov	Make use of the DeviceStreamManager	blob \| commitdiff \| raw \| diff to current
2020-03-19	Artem Zhmurov	Store DeviceInformation inside the DeviceContext class	blob \| commitdiff \| raw \| diff to current
2020-03-16	Christian Blau	Remove dysfunctional QMMM interface pt2	blob \| commitdiff \| raw \| diff to current
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
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