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

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

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

2020-03-04	Paul Bauer	Merge branch release-2020 into master	blob \| commitdiff \| raw
2020-02-28	Paul Bauer	Merge branch release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2020-02-25	Magnus Lundborg	Fix out of sync checkpoint files in simulations sharing...	blob \| commitdiff \| raw \| diff to current
2020-02-24	Pascal Merz	Use ArrayRef in compute_globals	blob \| commitdiff \| raw \| diff to current
2020-02-21	Berk Hess	Add fatal error when multisim runs sharing state have...	blob \| commitdiff \| raw \| diff to current
2020-02-15	Alan Gray	Multiple pulses for GPU Halo Exchange	blob \| commitdiff \| raw \| diff to current
2020-02-10	Szilárd Páll	Avoid (re)initializing GPU update without DD	blob \| commitdiff \| raw \| diff to current
2020-02-06	Szilárd Páll	Remove mu_tot from compute_globals()	blob \| commitdiff \| raw \| diff to current
2020-02-03	Artem Zhmurov	Enable GPU update for supported cases of FEP	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
2020-01-29	Artem Zhmurov	Rename UpdateConstraintsCuda to UpdateConstraintsGpu	blob \| commitdiff \| raw \| diff to current
2020-01-28	Paul Bauer	Merge branch origin/release-2020 into master	blob \| commitdiff \| raw \| diff to current
2020-01-09	Artem Zhmurov	Change signature of the setPbc(...) method in update...	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	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
2019-12-27	Paul Bauer	Merge origin/release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2019-12-19	Alan Gray	Fix PME tuning issue when PME-PP communications are...	blob \| commitdiff \| raw \| diff to current
2019-12-19	Szilárd Páll	PP-PME load balancing improvements	blob \| commitdiff \| raw \| diff to current
2019-12-19	Berk Hess	Fix mdrun appending invalidating energy files	blob \| commitdiff \| raw \| diff to current
2019-12-17	Szilárd Páll	Comment the use of waitCoordinatesCopiedToDevice	blob \| commitdiff \| raw \| diff to current
2019-12-13	Artem Zhmurov	Clean up outdated comments in md.cpp	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
2019-12-11	Artem Zhmurov	Enable most of the pulling flavors with GPU update	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
2019-11-30	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
2019-11-29	Artem Zhmurov	Rename some variables in GPU Update	blob \| commitdiff \| raw \| diff to current
2019-11-28	Artem Zhmurov	Fix pressure coupling with GPU update	blob \| commitdiff \| raw \| diff to current
2019-11-27	Artem Zhmurov	Combine two booleans in md loop	blob \| commitdiff \| raw \| diff to current
2019-11-25	Artem Zhmurov	Use same matrix for Parrinello-Rahman and Berendsen...	blob \| commitdiff \| raw \| diff to current
2019-11-21	Mark Abraham	Merge branch release-2020	blob \| commitdiff \| raw \| diff to current
2019-11-20	Artem Zhmurov	Add D2H copies for the checkpointing	blob \| commitdiff \| raw \| diff to current
2019-11-20	Artem Zhmurov	Move the copy of the velocities for the output closer...	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
2019-11-13	Artem Zhmurov	Use same matrix for Parrinello-Rahman and Berendsen...	blob \| commitdiff \| raw \| diff to current
2019-11-07	Paul Bauer	Apply clang-format to source tree	blob \| commitdiff \| raw \| diff to current
2019-10-31	Artem Zhmurov	Remove excessive H2D and D2H copies of forces when...	blob \| commitdiff \| raw \| diff to current
2019-10-31	Berk Hess	Update GPU update restrictions	blob \| commitdiff \| raw \| diff to current
2019-10-29	Berk Hess	Disable pressure coupling with GPU update	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	Alan Gray	Explicitly destroy PME-PP GPU communication object	blob \| commitdiff \| raw \| diff to current
2019-10-28	Artem Zhmurov	Fix missing coordinate D2H copy with GPU update and...	blob \| commitdiff \| raw \| diff to current
2019-10-28	Szilárd Páll	Extend SimulationWorkload with CPU flags	blob \| commitdiff \| raw \| diff to current
2019-10-23	Berk Hess	Move locality.h from nbnxm to mdtypes	blob \| commitdiff \| raw \| diff to current
2019-10-22	Berk Hess	Require -ei for essential dynamics	blob \| commitdiff \| raw \| diff to current
2019-10-18	Artem Zhmurov	Remove excessive H2D and D2H coordinates copies when...	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
2019-10-16	Artem Zhmurov	Link GPU force producer and consumer tasks	blob \| commitdiff \| raw \| diff to current
2019-10-12	Artem Zhmurov	Centralize management of coordinates ready on GPU event	blob \| commitdiff \| raw \| diff to current
2019-10-10	Szilárd Páll	Migrate code to using SimulationWorkload flags	blob \| commitdiff \| raw \| diff to current
2019-10-10	Paul Bauer	Basic population of simulation workload	blob \| commitdiff \| raw \| diff to current
2019-10-09	Szilárd Páll	Add GPU event to mark that coordinate update is done	blob \| commitdiff \| raw \| diff to current
2019-10-07	Artem Zhmurov	Pass the GPU streams to StatePropagatorDataGpu constructor	blob \| commitdiff \| raw \| diff to current
2019-10-01	Artem Zhmurov	StatePropagatorDataGpu object to manage GPU forces...	blob \| commitdiff \| raw \| diff to current
2019-10-01	Berk Hess	Always output correct kinetic at last step	blob \| commitdiff \| raw \| diff to current
2019-09-27	Artem Zhmurov	Slight improvements to GPU update/constraints initializ...	blob \| commitdiff \| raw \| diff to current
2019-09-27	Artem Zhmurov	Introduce stream management to GPU Update-Constraints	blob \| commitdiff \| raw \| diff to current
2019-09-26	Berk Hess	Made mdrun appending work 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	Paul Bauer	Merge branch release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-09-19	Paul Bauer	Add basic interface to run update on GPU	blob \| commitdiff \| raw \| diff to current
2019-09-18	Szilárd Páll	Set up workload data structures	blob \| commitdiff \| raw \| diff to current
2019-09-17	Pascal Merz	Minor tweaks to sum_dhdl and setCurrentLambdasLocal	blob \| commitdiff \| raw \| diff to current
2019-09-17	Berk Hess	Remove spurious newline from log file	blob \| commitdiff \| raw \| diff to current
2019-09-17	Pascal Merz	Enable checkpointing for modular simulator	blob \| commitdiff \| raw \| diff to current
2019-09-12	Artem Zhmurov	Change PaddedVector to PaddedHostVector for force CPU...	blob \| commitdiff \| raw \| diff to current
2019-09-07	Pascal Merz	Make pme_loadbal_do() independent of t_state	blob \| commitdiff \| raw \| diff to current
2019-09-06	Christian Blau	Adding energy output field for density fitting	blob \| commitdiff \| raw \| diff to current
2019-09-05	Pascal Merz	Make do_constrain_first() independent of t_state	blob \| commitdiff \| raw \| diff to current
2019-09-04	Szilárd Páll	Centralize more MD/force shedule flags	blob \| commitdiff \| raw \| diff to current
2019-09-03	Artem Zhmurov	Add Parrinello-Rahman pressure coupling to CUDA Leap...	blob \| commitdiff \| raw \| diff to current
2019-09-01	Christian Blau	Add checkpointing for MdModules	blob \| commitdiff \| raw \| diff to current
2019-08-26	Artem Zhmurov	Add temperature coupling to CUDA Leap-Frog integrator	blob \| commitdiff \| raw \| diff to current
2019-08-22	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2019-08-20	Mark Abraham	Apply clang-tidy-8 readability-uppercase-literal-suffix	blob \| commitdiff \| raw \| diff to current
2019-08-20	Mark Abraham	Fix issues for clang-analyzer-8	blob \| commitdiff \| raw \| diff to current
2019-08-14	Mark Abraham	Fix vv integrators	blob \| commitdiff \| raw \| diff to current
2019-08-09	Artem Zhmurov	Prepare Update and Constraints for Domain Decomposition	blob \| commitdiff \| raw \| diff to current
2019-08-05	Pascal Merz	Move ownership of kinetic energy object to ISimulator	blob \| commitdiff \| raw \| diff to current
2019-08-01	Mark Abraham	Merge "Merge release-2019 into master"	blob \| commitdiff \| raw \| diff to current
2019-08-01	Paul Bauer	Merge release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-07-31	Berk Hess	Remove unused CGLO_INITIALIZATION	blob \| commitdiff \| raw \| diff to current
2019-07-31	Berk Hess	Remove vcm removal from compute_globals()	blob \| commitdiff \| raw \| diff to current
2019-07-31	Pascal Merz	Rename Simulator to LegacySimulator	blob \| commitdiff \| raw \| diff to current
2019-07-29	Berk Hess	Add initialization to t_nrnb	blob \| commitdiff \| raw \| diff to current
2019-07-11	Pascal Merz	Get rid of clang-tidy warning in do_md/rerun/mimic	blob \| commitdiff \| raw \| diff to current
2019-07-11	Pascal Merz	Remove dependence of compute_globals on t_state	blob \| commitdiff \| raw \| diff to current
2019-07-11	Pascal Merz	Make relax_shell_flexcon independent of t_state	blob \| commitdiff \| raw \| diff to current
2019-07-03	Artem Zhmurov	Combine CUDA Leap-Frog, LINCS and SETTLE. II.	blob \| commitdiff \| raw \| diff to current
2019-07-01	Alan Gray	Bug fix and simplification for CUDA X Buffer Ops	blob \| commitdiff \| raw \| diff to current
2019-06-18	Artem Zhmurov	Combine CUDA Leap-Frog, LINCS and SETTLE. I.	blob \| commitdiff \| raw \| diff to current
2019-06-14	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-05-25	Pascal Merz	Rename Integrator class	blob \| commitdiff \| raw \| diff to current
2019-05-24	Artem Zhmurov	Clarify the EnergyOutput III	blob \| commitdiff \| raw \| diff to current
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