BioD PNPI Git Repos - alexxy/gromacs.git/history - src/gromacs/mdlib/md

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

[alexxy/gromacs.git] / src / gromacs / mdlib / md_support.cpp

2021-09-27	Mark Abraham	Use ObservablesReducer for LINCS RMSD computation	blob \| commitdiff \| raw
2021-09-23	Mark Abraham	Use ObservablesReducer for check of DD bonded interacti...	blob \| commitdiff \| raw \| diff to current
2021-09-22	Pascal Merz	Introduce expanded ensemble in modular simulator	blob \| commitdiff \| raw \| diff to current
2021-09-14	Andrey Alekseenko	Merge remote-tracking branch 'origin/release-2021'...	blob \| commitdiff \| raw \| diff to current
2021-09-07	Mark Abraham	Introduce plumbing for ObservablesReducer	blob \| commitdiff \| raw \| diff to current
2021-08-19	Andrey Alekseenko	Merge remote-tracking branch 'origin/release-2021'...	blob \| commitdiff \| raw \| diff to current
2021-06-29	Paul Bauer	Merge branch release-2021 into master	blob \| commitdiff \| raw \| diff to current
2021-05-24	Berk Hess	Fix incorrectly sized ga2la hash table	blob \| commitdiff \| raw \| diff to current
2021-05-07	Paul Bauer	Merge branch release-2021 into merge-2021-into-master	blob \| commitdiff \| raw \| diff to current
2021-04-20	Joe Jordan	Use enum class for gmx_omp_nthreads	blob \| commitdiff \| raw \| diff to current
2021-04-14	Paul Bauer	Modernize wallcycle counting	blob \| commitdiff \| raw \| diff to current
2021-03-31	Joe Jordan	ArrayRefs and const refs in global_stat	blob \| commitdiff \| raw \| diff to current
2021-03-30	Mark Abraham	Move responsibility for checking bondeds in reverse...	blob \| commitdiff \| raw \| diff to current
2021-03-15	Paul Bauer	Move M_PI definition to math/units.h	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
2021-02-24	Paul Bauer	Rework state checkpoint enum handling	blob \| commitdiff \| raw \| diff to current
2021-02-22	Paul Bauer	Refactor md_enums	blob \| commitdiff \| raw \| diff to current
2021-02-12	Mark Abraham	Merge branch release-2021 into master	blob \| commitdiff \| raw \| diff to current
2021-02-09	Pascal Merz	Make temperature and pressure coupling enums enum classes	blob \| commitdiff \| raw \| diff to current
2021-01-29	Artem Zhmurov	Rmove dependency on Constraints object from compute_glo...	blob \| commitdiff \| raw \| diff to current
2021-01-29	Mark Abraham	Merge branch release-2021	blob \| commitdiff \| raw \| diff to current
2021-01-27	Pascal Merz	Remove constant acceleration groups	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
2021-01-07	Pascal Merz	Respect user input for nstcomm	blob \| commitdiff \| raw \| diff to current
2020-12-18	Mark Abraham	Merge branch release-2021	blob \| commitdiff \| raw \| diff to current
2020-12-16	M. Eric Irrgang	Apply re-formatting to C++ in src/ tree.	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
2020-10-20	Paul Bauer	Merge branch 'origin/release-2020' into merge-release...	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
2020-10-02	Christian Blau	Fix FEP lambda interpolation for reruns	blob \| commitdiff \| raw \| diff to current
2020-10-01	Christian Blau	Fix the FEP lambda interpolation	blob \| commitdiff \| raw \| diff to current
2020-09-28	Giovanni Bussi	Fixed incorrect enum	blob \| commitdiff \| raw \| diff to current
2020-09-10	Christian Blau	Simplify and fix how lambda values are set	blob \| commitdiff \| raw \| diff to current
2020-09-10	Roland Schulz	Fix Visual Studio build	blob \| commitdiff \| raw \| diff to current
2020-08-31	Paul Bauer	Merge branch 'release-2020' into master	blob \| commitdiff \| raw \| diff to current
2020-08-07	Berk Hess	Add accumulation checks to ForeignLambdaTerms	blob \| commitdiff \| raw \| diff to current
2020-07-31	Mark Abraham	Move code to prepare for multisim class	blob \| commitdiff \| raw \| diff to current
2020-07-31	Berk Hess	Move foreign potential energy accumulation	blob \| commitdiff \| raw \| diff to current
2020-07-15	Mark Abraham	Divide default communicator from DD communicators	blob \| commitdiff \| raw \| diff to current
2020-06-26	Berk Hess	Move dispersion correction call to do_force()	blob \| commitdiff \| raw \| diff to current
2020-06-09	Artem Zhmurov	Make SD stuff private for update.cpp	blob \| commitdiff \| raw \| diff to current
2020-06-05	Artem Zhmurov	Move calculation of kinetic energy to md_support	blob \| commitdiff \| raw \| diff to current
2020-05-06	Paul Bauer	Merge branch 'origin/release-2020' into master	blob \| commitdiff \| raw \| diff to current
2020-04-07	Pascal Merz	Require explicit MPI_COMM for gmx_bcast and gmx_barrier	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	Magnus Lundborg	Store dHdL for all neighbor lambdas	blob \| commitdiff \| raw \| diff to current
2020-02-28	Paul Bauer	Merge branch release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2020-02-24	Pascal Merz	Use ArrayRef in compute_globals	blob \| commitdiff \| raw \| diff to current
2020-02-23	ejjordan	Use more forward declarations to removed header depende...	blob \| commitdiff \| raw \| diff to current
2020-02-14	Pascal Merz	Fix reading of checkpoints with Parrinello-Rahman ...	blob \| commitdiff \| raw \| diff to current
2020-02-06	Szilárd Páll	Remove mu_tot from compute_globals()	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	Make PBC type enumeration into PbcType enum class	blob \| commitdiff \| raw \| diff to current
2020-01-09	Mark Abraham	Split lines with many copyright years	blob \| commitdiff \| raw \| diff to current
2020-01-08	Roland Schulz	Merge release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2019-12-27	Paul Bauer	Merge origin/release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2019-11-29	Mark Abraham	Merge branch release-2019 into 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
2019-11-07	Paul Bauer	Apply clang-format to source tree	blob \| commitdiff \| raw \| diff to current
2019-10-29	Paul Bauer	Merge branch 'release-2019' into master	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
2019-09-17	Pascal Merz	Minor tweaks to sum_dhdl and setCurrentLambdasLocal	blob \| commitdiff \| raw \| diff to current
2019-08-22	Mark Abraham	Merge branch release-2019	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 vcm removal from compute_globals()	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
2019-06-14	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-06-11	Mark Abraham	Clean up multisim, communication, and REMD code	blob \| commitdiff \| raw \| diff to current
2019-04-30	Berk Hess	Convert DispersionCorrection to a class	blob \| commitdiff \| raw \| diff to current
2019-04-16	Mark Abraham	Removed mdrun -gcom	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
2019-02-27	Berk Hess	Collect dispersion correction code	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-02-13	Mark Abraham	Make EnergyOutput wrapper class	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
2019-01-02	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
2018-12-19	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	Paul Bauer	Merge branch release-2018 into release-2019	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
2018-11-21	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-10-26	Mark Abraham	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-10-09	Berk Hess	Fix compiler warning	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
2018-09-21	Pascal Merz	Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...	blob \| commitdiff \| raw \| diff to current
2018-08-29	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-08-24	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-08-18	Roland Schulz	readability-implicit-bool-conversion 2/2	blob \| commitdiff \| raw \| diff to current
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