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

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

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

2019-10-31	Berk Hess	Update GPU update restrictions	blob \| commitdiff \| raw
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
2019-05-24	Artem Zhmurov	Clarify the EnergyOutput II	blob \| commitdiff \| raw \| diff to current
2019-05-22	Mark Abraham	Introduce tri-state enums for restarts	blob \| commitdiff \| raw \| diff to current
2019-05-22	Alan Gray	Pin X buffer with DD and use proper abstraction in...	blob \| commitdiff \| raw \| diff to current
2019-05-22	Mark Abraham	Move functionality to mdrunutility	blob \| commitdiff \| raw \| diff to current
2019-05-12	Artem Zhmurov	CUDA version of Leap-Frog integrator with basic tests	blob \| commitdiff \| raw \| diff to current
2019-04-18	Mark Abraham	Move pull work struct out of inputrec	blob \| commitdiff \| raw \| diff to current
2019-04-18	Mark Abraham	Improve swapcoords session lifetime management	blob \| commitdiff \| raw \| diff to current
2019-04-17	Berk Hess	Remove group scheme search code	blob \| commitdiff \| raw \| diff to current
2019-04-17	Prashanth Kanduri	Move shellfc code to the mdrun module	blob \| commitdiff \| raw \| diff to current
2019-04-16	Szilárd Páll	Move functions operating on enerdata out of force.cpp	blob \| commitdiff \| raw \| diff to current
2019-04-16	Mark Abraham	Removed mdrun -gcom	blob \| commitdiff \| raw \| diff to current
2019-04-10	Mark Abraham	Make ImdSession into a Pimpl-ed class with factory...	blob \| commitdiff \| raw \| diff to current
2019-04-10	Mark Abraham	Reform IMD module	blob \| commitdiff \| raw \| diff to current
2019-04-03	Mark Abraham	Initial deactivation of group scheme.	blob \| commitdiff \| raw \| diff to current
2019-04-02	Paul Bauer	Refactor gmx_group_t to SimulationAtomGroups	blob \| commitdiff \| raw \| diff to current
2019-04-01	Mark Abraham	Move enerdata ownership to mdrunner	blob \| commitdiff \| raw \| diff to current
2019-03-28	Berk Hess	Extract nbnxm PairlistSets	blob \| commitdiff \| raw \| diff to current
2019-03-27	Prashanth Kanduri	Moving put_atoms_in_box_omp() to pbc.h	blob \| commitdiff \| raw \| diff to current
2019-03-27	Prashanth Kanduri	Getting rid of use_GPU(nbv) function	blob \| commitdiff \| raw \| diff to current
2019-03-27	Prashanth Kanduri	Move stat function declarations to a new stat.h	blob \| commitdiff \| raw \| diff to current
2019-03-07	Mark Abraham	Eliminate mdlib/mdrun.h	blob \| commitdiff \| raw \| diff to current
2019-03-06	Mark Abraham	Revert "Eliminate mdlib/mdrun.h"	blob \| commitdiff \| raw \| diff to current
2019-03-06	Mark Abraham	Eliminate mdlib/mdrun.h	blob \| commitdiff \| raw \| diff to current
2019-03-02	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2019-02-28	Berk Hess	Use unique_ptr in nonbonded_verlet_t	blob \| commitdiff \| raw \| diff to current
2019-02-25	Mark Abraham	Move code out of sim_util.cpp	blob \| commitdiff \| raw \| diff to current
2019-02-23	Berk Hess	Hide internals of nbnxm parlist	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge "Merge branch 'release-2019' into master"	blob \| commitdiff \| raw \| diff to current
2019-02-20	Berk Hess	Refactor DLB region handling	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-02-16	Berk Hess	Move nbnxn files to nbnxm directory	blob \| commitdiff \| raw \| diff to current
2019-02-13	Mark Abraham	Make EnergyOutput wrapper class	blob \| commitdiff \| raw \| diff to current
2019-02-04	Roland Schulz	Rename all source files from - to _ for consistency.	blob \| commitdiff \| raw \| diff to current
2019-02-04	Roland Schulz	Replace compat::make_unique with std::make_unique	blob \| commitdiff \| raw \| diff to current
2019-02-02	Roland Schulz	Renamed listed-forces to listed_forces	blob \| commitdiff \| raw \| diff to current
2019-01-30	Mark Abraham	Merge remote branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-01-23	Roland Schulz	Merge release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-01-23	Roland Schulz	Merge release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-01-22	Mark Abraham	Remove init_md and improve init_em	blob \| commitdiff \| raw \| diff to current
2019-01-21	Kevin Boyd	Convert gmx_update_t to C++	blob \| commitdiff \| raw \| diff to current
2019-01-09	Kevin Boyd	Clean up PME load balancing struct	blob \| commitdiff \| raw \| diff to current
2019-01-07	Kevin Boyd	Clean up ekind struct	blob \| commitdiff \| raw \| diff to current
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