BioD PNPI Git Repos - alexxy/gromacs.git/history - src/gromacs/mdrun/minimize.cpp

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

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

2021-10-21	Berk Hess	Add lambda state to dhdl.xvg with AWH fep	blob \| commitdiff \| raw
2021-10-18	Andrey Alekseenko	Merge release-2021 into master	blob \| commitdiff \| raw \| diff to current
2021-09-27	Mark Abraham	Use ObservablesReducer for LINCS RMSD computation	blob \| commitdiff \| raw \| diff to current
2021-09-25	Berk Hess	Replace DOMAINDECOMP macro by a renamed function	blob \| commitdiff \| raw \| diff to current
2021-09-25	Mark Abraham	Improve ObservablesReducer and its handling	blob \| commitdiff \| raw \| diff to current
2021-09-24	Berk Hess	Also use DD partitioning in serial	blob \| commitdiff \| raw \| diff to current
2021-09-23	Mark Abraham	Use ObservablesReducer for check of DD bonded interacti...	blob \| commitdiff \| raw \| diff to current
2021-09-23	ejjordan	Make CpuPpLongRangeNonbondeds class	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	Mark Abraham	Remove GMX_CONSTRVIR	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
2021-04-30	Christoph Junghans	fix build on F34	blob \| commitdiff \| raw \| diff to current
2021-04-26	Joe Jordan	Remove inputrec from initialize_lambdas signature	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
2021-04-14	Andrey Alekseenko	Fix misc-misplaced-const clang-tidy warning	blob \| commitdiff \| raw \| diff to current
2021-04-13	Berk Hess	Implement dynamic pair search for EM	blob \| commitdiff \| raw \| diff to current
2021-04-12	Mark Abraham	Improve docs and naming for MdModulesNotifiers	blob \| commitdiff \| raw \| diff to current
2021-04-11	Joe Jordan	Pass ref_t to initialize_lambdas	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
2021-03-25	Berk Hess	Localize variables in do_lbfgs()	blob \| commitdiff \| raw \| diff to current
2021-03-25	Joe Jordan	Use ArrayRef in special forces	blob \| commitdiff \| raw \| diff to current
2021-03-23	ejjordan	More const ref in shellfc	blob \| commitdiff \| raw \| diff to current
2021-03-19	Paul Bauer	Bulk change to const ref for mtop	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
2021-03-01	Joe Jordan	Use const ref for mtop and inputrec in EnergyOutput...	blob \| commitdiff \| raw \| diff to current
2021-02-28	Joe Jordan	Use more const ref in domdec API	blob \| commitdiff \| raw \| diff to current
2021-02-26	Joe Jordan	Only use const ref for mtop and inputrec in domdec	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
2021-02-18	Pascal Merz	Implement velocity terms for virtual sites	blob \| commitdiff \| raw \| diff to current
2021-02-16	Joe Jordan	Use const ref to inputrec in do_force	blob \| commitdiff \| raw \| diff to current
2021-02-12	Mark Abraham	Merge branch release-2021 into master	blob \| commitdiff \| raw \| diff to current
2021-02-03	Paul Bauer	Fix issues found by static analyzer	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
2021-01-12	Pascal Merz	Make inputrec const at simulator level (leaves some...	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	Add trivial const qualifiers for inputrec	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-2021' into merge-2021...	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
2020-11-09	Berk Hess	Move implementation to cpp file	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
2020-10-14	Andrey Alekseenko	Revert "CUDA nightly fail: Dirty hack"	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
2020-09-10	Christian Blau	Simplify and fix how lambda values are set	blob \| commitdiff \| raw \| diff to current
2020-09-07	Pascal Merz	Make EnergyOutput::addDataAtEnergyStep independent...	blob \| commitdiff \| raw \| diff to current
2020-09-06	Pascal Merz	Prepare legacy checkpoint for modular simulator checkpo...	blob \| commitdiff \| raw \| diff to current
2020-09-03	Pascal Merz	Make dd_collect_vec independent of t_state	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	Berk Hess	Add ForceBuffers class	blob \| commitdiff \| raw \| diff to current
2020-07-29	Kevin Boyd	Fix undefined behavior flagged by UBSAN	blob \| commitdiff \| raw \| diff to current
2020-07-06	Berk Hess	Move foreign potential energy accumulation	blob \| commitdiff \| raw \| diff to current
2020-06-24	Berk Hess	Add class ListedForces	blob \| commitdiff \| raw \| diff to current
2020-06-09	Artem Zhmurov	Make SD stuff private for update.cpp	blob \| commitdiff \| raw \| diff to current
2020-06-08	Artem Zhmurov	Move constraints related logic to constraints file	blob \| commitdiff \| raw \| diff to current
2020-05-25	Erik Lindahl	Fix warnings on llvm 11 compilers	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
2020-04-08	Mark Abraham	Fixes for clang-tidy-9	blob \| commitdiff \| raw \| diff to current
2020-04-07	Pascal Merz	Make global topology const in minimization	blob \| commitdiff \| raw \| diff to current
2020-04-06	Berk Hess	Move force buffer resizing to mdsetup	blob \| commitdiff \| raw \| diff to current
2020-03-18	Berk Hess	Remove use of graph in do_force()	blob \| commitdiff \| raw \| diff to current
2020-03-05	Berk Hess	Add InteractionDefinitions	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
2020-02-28	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
2020-02-23	ejjordan	Use more forward declarations to removed header depende...	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
2020-01-20	Berk Hess	Use ArrayRef(WithPadding) in constraint code	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
2020-01-09	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
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	Berk Hess	Fix mdrun appending invalidating energy files	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
2019-10-09	Berk Hess	Fix harmless OpenMP write race	blob \| commitdiff \| raw \| diff to current
2019-10-02	Berk Hess	Fix harmless OpenMP write race	blob \| commitdiff \| raw \| diff to current
2019-09-28	Berk Hess	Fix CG minimization with DD	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
2019-09-22	Berk Hess	Remove cgs_gl from gmx_domdec_comm_t	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
2019-09-12	Artem Zhmurov	Change PaddedVector to PaddedHostVector for force CPU...	blob \| commitdiff \| raw \| diff to current
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