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

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

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

2019-08-23	Mark Abraham	Update clang-tidy to clang version 8	blob \| commitdiff \| raw
2019-08-22	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2019-08-14	Christian Blau	Internal parameter storage for IMDModules	blob \| commitdiff \| raw \| diff to current
2019-08-08	Christian Blau	Provide callbacks/notifications for MDModules	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
2019-08-05	Pascal Merz	Introduce SimulatorBuilder	blob \| commitdiff \| raw \| diff to current
2019-08-02	Pascal Merz	Introduce Simulator base class	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	Pascal Merz	Rename Simulator to LegacySimulator	blob \| commitdiff \| raw \| diff to current
2019-07-31	Szilárd Páll	Move cycle counting into the GPU bonded module	blob \| commitdiff \| raw \| diff to current
2019-07-31	Szilárd Páll	Report when development feature flags are used	blob \| commitdiff \| raw \| diff to current
2019-07-29	Berk Hess	Add initialization to t_nrnb	blob \| commitdiff \| raw \| diff to current
2019-07-25	Szilárd Páll	Only stop the CUDA profiler if there are devices	blob \| commitdiff \| raw \| diff to current
2019-07-05	Kevin Boyd	Change error message when attempting to offload to...	blob \| commitdiff \| raw \| diff to current
2019-07-05	Berk Hess	Change affinity enum to enum class	blob \| commitdiff \| raw \| diff to current
2019-07-01	Berk Hess	Fix MPI deadlock in affinity setting	blob \| commitdiff \| raw \| diff to current
2019-06-30	Kevin Boyd	Remove group scheme checks from runner	blob \| commitdiff \| raw \| diff to current
2019-06-19	Berk Hess	Refactor PME atom handling	blob \| commitdiff \| raw \| diff to current
2019-06-18	Mark Abraham	Move code handling mdrun -gpu_id to taskassignment...	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	Use RAII approaches for hardware information detection	blob \| commitdiff \| raw \| diff to current
2019-05-25	Pascal Merz	Rename Integrator class	blob \| commitdiff \| raw \| diff to current
2019-05-24	Mark Abraham	Reorder code before thread-MPI spawns threads	blob \| commitdiff \| raw \| diff to current
2019-05-22	Mark Abraham	Rewrite starting behavior	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	Mark Abraham	Move functionality to mdrunutility	blob \| commitdiff \| raw \| diff to current
2019-05-03	Paul Bauer	Replace t_grps with std::vector	blob \| commitdiff \| raw \| diff to current
2019-05-03	Berk Hess	Convert manage_threading_t and gmx_enerdata_t to C++	blob \| commitdiff \| raw \| diff to current
2019-04-30	Berk Hess	Convert DispersionCorrection to a class	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
2019-04-16	Szilárd Páll	Move functions operating on enerdata out of force.cpp	blob \| commitdiff \| raw \| diff to current
2019-04-16	Berk Hess	Make mdrun -nsteps work again.	blob \| commitdiff \| raw \| diff to current
2019-04-10	Mark Abraham	Start making IMD and swap model IMDModule	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
2019-04-04	Carsten Kutzner	Early exit from mdrun if group scheme is detected in...	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 MDModules initialization earlier	blob \| commitdiff \| raw \| diff to current
2019-04-01	Mark Abraham	Move enerdata ownership to mdrunner	blob \| commitdiff \| raw \| diff to current
2019-03-27	Prashanth Kanduri	Getting rid of use_GPU(nbv) function	blob \| commitdiff \| raw \| diff to current
2019-03-08	Berk Hess	Clean up calc_verlet_buffer_size()	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
2019-02-27	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
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