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

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

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

2019-03-06	Mark Abraham	Eliminate mdlib/mdrun.h	blob \| commitdiff \| raw
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
2019-02-27	Berk Hess	Use new/delete for t_forcerec	blob \| commitdiff \| raw \| diff to current
2019-02-26	Prashanth Kanduri	Moving finish_run(...) to runner.cpp	blob \| commitdiff \| raw \| diff to current
2019-02-25	Mark Abraham	Move code out of sim_util.cpp	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge "Merge branch 'release-2019' into master"	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
2019-02-15	Mark Abraham	Improved diagnostics when PME cannot run on GPUs	blob \| commitdiff \| raw \| diff to current
2019-02-13	Szilárd Páll	Minor refactoring in mdrunnner	blob \| commitdiff \| raw \| diff to current
2019-02-12	Szilárd Páll	Minor refactor of gpuid / task mapping parsing	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
2019-01-07	Mark Abraham	Finish removing group-scheme all-vs-all support	blob \| commitdiff \| raw \| diff to current
2019-01-02	Mark Abraham	Merge branch release-2019	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	Make all thread-mpi threads release cr structure	blob \| commitdiff \| raw \| diff to current
2018-12-22	Paul Bauer	Fix mdrun -nb GPU on non-gpu builds	blob \| commitdiff \| raw \| diff to current
2018-12-21	Kevin Boyd	Call wallcycle counter cleanup function	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
2018-12-14	Berk Hess	Fixed nullptr derefence in LINCS error	blob \| commitdiff \| raw \| diff to current
2018-11-28	Mark Abraham	Introduce GpuBonded	blob \| commitdiff \| raw \| diff to current
2018-11-26	Mark Abraham	Clean up initial log output	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
2018-11-05	Mark Abraham	Make PME OpenCL enabled only for AMD devices	blob \| commitdiff \| raw \| diff to current
2018-11-05	Paul Bauer	Make QM/MM code always compile	blob \| commitdiff \| raw \| diff to current
2018-10-31	Berk Hess	Limit auto assignment of bondeds to GPUs	blob \| commitdiff \| raw \| diff to current
2018-10-26	Mark Abraham	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-10-16	Mark Abraham	Task assignment for bonded interactions on CUDA GPUs	blob \| commitdiff \| raw \| diff to current
2018-10-15	Mark Abraham	De-duplicating mdrun setup	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
2018-10-15	M. Eric Irrgang	Preparation for de-duplicating mdrun setup	blob \| commitdiff \| raw \| diff to current
2018-10-14	M. Eric Irrgang	Allow API access to simulation signals.	blob \| commitdiff \| raw \| diff to current
2018-10-12	M. Eric Irrgang	Add restraints framework.	blob \| commitdiff \| raw \| diff to current
2018-10-11	Mark Abraham	Open mdrun log file only once	blob \| commitdiff \| raw \| diff to current
2018-10-10	Paul Bauer	Include doi strings from zenodo during release	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	Disable FPE explicitly for TPI force calculation	blob \| commitdiff \| raw \| diff to current
2018-10-08	Mark Abraham	Implement PaddedVector	blob \| commitdiff \| raw \| diff to current
2018-10-03	M. Eric Irrgang	Move mdrun mainFunction to client code.	blob \| commitdiff \| raw \| diff to current
2018-09-29	Mark Abraham	Remove NVML support	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
2018-09-26	Mark Abraham	Clarify distinct paths for mdrun log file handling	blob \| commitdiff \| raw \| diff to current
2018-09-25	Pascal Merz	Remove unnecessary functionality from do_rerun	blob \| commitdiff \| raw \| diff to current
2018-09-25	Pascal Merz	Prepare rerun commit	blob \| commitdiff \| raw \| diff to current
2018-09-18	Pascal Merz	Introduce stop handler	blob \| commitdiff \| raw \| diff to current
2018-09-14	Roland Schulz	Warn for type mismatch for gmx printf like functions 3/3	blob \| commitdiff \| raw \| diff to current
2018-09-13	Mark Abraham	Eliminate main.h	blob \| commitdiff \| raw \| diff to current
2018-09-12	Roland Schulz	Warn for type mismatch for gmx printf like functions 2/3	blob \| commitdiff \| raw \| diff to current
2018-09-12	Berk Hess	Convert vsite structs to C++	blob \| commitdiff \| raw \| diff to current
2018-09-11	Mark Abraham	Improve DD logging	blob \| commitdiff \| raw \| diff to current
2018-09-07	Magnus Lundborg	Check q perturbation when PME on GPU is tested	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
2018-08-18	Roland Schulz	clang-tidy: google tests applicable	blob \| commitdiff \| raw \| diff to current
2018-08-10	Roland Schulz	Avoid using global variables in programs	blob \| commitdiff \| raw \| diff to current
2018-08-08	Christian Blau	Local atom sets in rotational pulling.	blob \| commitdiff \| raw \| diff to current
2018-08-08	Roland Schulz	Fix part of old-style casting	blob \| commitdiff \| raw \| diff to current
2018-08-08	Roland Schulz	Remove gmx custom fixed int (e.g. gmx_int64_t) types	blob \| commitdiff \| raw \| diff to current
2018-08-07	Christian Blau	Local atom sets in compEL / ion swapping code.	blob \| commitdiff \| raw \| diff to current
2018-08-06	Roland Schulz	Disable FPE for GCC 7.* with optimizations	blob \| commitdiff \| raw \| diff to current
2018-08-05	Mark Abraham	Reform enforced rotation working data	blob \| commitdiff \| raw \| diff to current
2018-08-04	Roland Schulz	clang-tidy: modernize make-unique/shared	blob \| commitdiff \| raw \| diff to current
2018-07-30	Roland Schulz	Disable FPEs at end of runner	blob \| commitdiff \| raw \| diff to current
2018-07-18	Berk Hess	Apply local atom sets in pull code	blob \| commitdiff \| raw \| diff to current
2018-07-17	Christian Blau	Local atom set handling during simulations.	blob \| commitdiff \| raw \| diff to current
2018-07-16	Roland Schulz	Warn for type mismatch for gmx printf like functions 1/3	blob \| commitdiff \| raw \| diff to current
2018-07-16	Roland Schulz	Enable debug FP exceptions without TPI, not with TPI	blob \| commitdiff \| raw \| diff to current
2018-07-06	Mark Abraham	Merge "Merge release-2018 into master"	blob \| commitdiff \| raw \| diff to current
2018-07-04	Roland Schulz	Merge release-2018 into master	blob \| commitdiff \| raw \| diff to current
2018-06-27	Berk Hess	Base vacuum DD on atom coordinates	blob \| commitdiff \| raw \| diff to current
2018-06-14	Aleksei Iupinov	Ensure PME with OpenCL does not attempt to pin	blob \| commitdiff \| raw \| diff to current
2018-06-05	Mark Abraham	Make proper BoxDeformation class	blob \| commitdiff \| raw \| diff to current
2018-06-05	Mark Abraham	Make Constraints a proper class	blob \| commitdiff \| raw \| diff to current
2018-05-31	Aleksei Iupinov	Added the bundled clFFT into OpenCL builds	blob \| commitdiff \| raw \| diff to current
2018-05-28	Aleksei Iupinov	Support persistent device context-derived data in PME...	blob \| commitdiff \| raw \| diff to current
2018-05-25	Mark Abraham	Clean up force.h and its use	blob \| commitdiff \| raw \| diff to current
2018-05-23	Mark Abraham	Clean up PME testing	blob \| commitdiff \| raw \| diff to current
2018-05-15	Berk Hess	Clean up PME domain count passing	blob \| commitdiff \| raw \| diff to current
2018-05-03	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-04-13	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-04-13	Mark Abraham	Clean up constraints code	blob \| commitdiff \| raw \| diff to current
2018-04-05	Mark Abraham	Simplified handling of simulation runners	blob \| commitdiff \| raw \| diff to current
2018-04-05	Mark Abraham	Create gromacs/mdrun module and move code there	blob \| commitdiff \| raw \| diff to current

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