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

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

2019-09-05	Pascal Merz	Make do_constrain_first() independent of t_state	blob \| commitdiff \| raw
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
2019-01-06	Kevin Boyd	Convert t_vcm to C++, plugging a memory leak	blob \| commitdiff \| raw \| diff to current
2019-01-04	Paul Bauer	Change gmx_localtop_t to C++	blob \| commitdiff \| raw \| diff to current
2019-01-02	Kevin Boyd	Free topology in non-DD simulations	blob \| commitdiff \| raw \| diff to current
2019-01-02	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-31	Kevin Boyd	Only report intra-sim communication with multiple ranks	blob \| commitdiff \| raw \| diff to current
2018-12-31	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-27	Kevin Boyd	Use std::vector for trotter_seq	blob \| commitdiff \| raw \| diff to current
2018-12-21	Kevin Boyd	Free global_stat at end of do_md	blob \| commitdiff \| raw \| diff to current
2018-12-19	Paul Bauer	Merge "Merge release-2019 branch into master"	blob \| commitdiff \| raw \| diff to current
2018-12-18	Szilárd Páll	Merge release-2019 branch into master	blob \| commitdiff \| raw \| diff to current
2018-12-17	Kevin Boyd	Fix memory leak at end of do_md	blob \| commitdiff \| raw \| diff to current
2018-12-17	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-03	Paul Bauer	Fix energy history reading	blob \| commitdiff \| raw \| diff to current
2018-11-29	Magnus Lundborg	Make pull with COM from previous step work with MPI	blob \| commitdiff \| raw \| diff to current
2018-11-22	Mark Abraham	Introduce PpForceWorkload	blob \| commitdiff \| raw \| diff to current
2018-11-21	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-11-20	Mark Abraham	Merge "Merge release-2019 into master"	blob \| commitdiff \| raw \| diff to current
2018-11-16	Roland Schulz	Merge release-2019 into master	blob \| commitdiff \| raw \| diff to current
2018-10-31	Berk Hess	Fix FP exception in energy reduction	blob \| commitdiff \| raw \| diff to current
2018-10-31	Berk Hess	Correct VV integrator nstcalcenergy use	blob \| commitdiff \| raw \| diff to current
2018-10-31	Berk Hess	Correct grompp nstexpanded/nstcalcenergy check	blob \| commitdiff \| raw \| diff to current
2018-10-26	Mark Abraham	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-10-25	Mark Abraham	Introduce ArrayRefWithPadding	blob \| commitdiff \| raw \| diff to current
2018-10-15	Magnus Lundborg	Enable output of average pull force and positions.	blob \| commitdiff \| raw \| diff to current
2018-10-13	Mark Abraham	Deprecate various functionality in GROMACS 2019	blob \| commitdiff \| raw \| diff to current
2018-10-10	Berk Hess	Move pull output functions to output.cpp	blob \| commitdiff \| raw \| diff to current
2018-10-08	Mark Abraham	Implement PaddedVector	blob \| commitdiff \| raw \| diff to current
2018-10-03	Magnus Lundborg	Allow using COM of previous step as PBC reference	blob \| commitdiff \| raw \| diff to current
2018-09-29	Szilárd Páll	Fix constraints cycle counting	blob \| commitdiff \| raw \| diff to current
2018-09-28	Mark Abraham	Make some symbols in gmxpre-config.h always defined	blob \| commitdiff \| raw \| diff to current
2018-09-25	Pascal Merz	Remove obsolete braces in do_md()	blob \| commitdiff \| raw \| diff to current
2018-09-25	Pascal Merz	Remove rerun from do_md	blob \| commitdiff \| raw \| diff to current
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