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

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

2019-11-07	Paul Bauer	Apply clang-format to source tree	blob \| commitdiff \| raw
2019-10-31	Alan Gray	Bug fix for event passed to GPU comm features	blob \| commitdiff \| raw \| diff to current
2019-10-29	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-10-23	Berk Hess	Move locality.h from nbnxm to mdtypes	blob \| commitdiff \| raw \| diff to current
2019-10-21	Alan Gray	GPU Coordinate PME/PP Communications	blob \| commitdiff \| raw \| diff to current
2019-10-15	Alan Gray	PME/PP GPU Pimpl Class and GPU->CPU Communication for...	blob \| commitdiff \| raw \| diff to current
2019-09-30	Berk Hess	Remove charge group code from forcerec	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
2019-09-23	Berk Hess	Limit Zen nbnxm kernel choice to Zen 1	blob \| commitdiff \| raw \| diff to current
2019-09-19	Berk Hess	Remove charge group data from t_forcerec	blob \| commitdiff \| raw \| diff to current
2019-09-17	Berk Hess	Fix todos for update groups	blob \| commitdiff \| raw \| diff to current
2019-09-16	Berk Hess	Remove obsolete mdp option ns-type	blob \| commitdiff \| raw \| diff to current
2019-09-12	Berk Hess	Enable TPI with the Verlet cut-off scheme	blob \| commitdiff \| raw \| diff to current
2019-09-09	Berk Hess	Remove incorrect check with rf-zero	blob \| commitdiff \| raw \| diff to current
2019-08-22	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2019-08-20	Berk Hess	Use shiftForces in ForceOuputs	blob \| commitdiff \| raw \| diff to current
2019-08-01	Berk Hess	Remove a pointer in t_forcerec	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	Szilárd Páll	Store wcycle pointer in nonbonded_verlet_t	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
2019-07-29	Berk Hess	Remove LJ Ewald correction tables	blob \| commitdiff \| raw \| diff to current
2019-07-28	Berk Hess	Removed generalized reaction-field	blob \| commitdiff \| raw \| diff to current
2019-07-28	Berk Hess	Convert Ewald correction tables to C++	blob \| commitdiff \| raw \| diff to current
2019-07-26	Berk Hess	Add default initialization to interaction_const_t	blob \| commitdiff \| raw \| diff to current
2019-07-26	Berk Hess	Remove sh_invrc6 from interaction_const_t	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
2019-07-02	Kevin Boyd	Remove references to ecutsGROUP	blob \| commitdiff \| raw \| diff to current
2019-06-14	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-05-03	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	Add con/destructor for t_forcetable	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	Berk Hess	Remove charge groups from domdec and localtop	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	Remove "coarse load balancing vars" from forcerec	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
2019-04-03	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
2019-03-27	Prashanth Kanduri	Moving put_atoms_in_box_omp() to pbc.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
2019-02-27	Berk Hess	Collect dispersion correction code	blob \| commitdiff \| raw \| diff to current
2019-02-21	Berk Hess	Simplify make_pairlist() call signature	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-02-17	Berk Hess	Use enum class for nbnxm locality	blob \| commitdiff \| raw \| diff to current
2019-02-16	Berk Hess	Move nbnxn files to nbnxm directory	blob \| commitdiff \| raw \| diff to current
2019-02-07	Roland Schulz	Revert size to be unsigned for ArrayRef	blob \| commitdiff \| raw \| diff to current
2019-02-04	Mark Abraham	Remove SIMD support from group scheme	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
2019-01-25	Mark Abraham	Bump required gcc compiler to 5.1	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	Berk Hess	Convert NbnxnPairlistGpu to C++	blob \| commitdiff \| raw \| diff to current
2019-01-21	Berk Hess	Convert nbnxn_atomdata_t to C++	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
2018-12-21	Kevin Boyd	Fix small leak in forcerec	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
2018-12-10	Paul Bauer	Use more const references in topology code	blob \| commitdiff \| raw \| diff to current
2018-11-28	Mark Abraham	Introduce GpuBonded	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	Paul Bauer	Make QM/MM code always compile	blob \| commitdiff \| raw \| diff to current
2018-10-31	Jonathan Vincent	Add CUDA bonded kernels	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
2018-10-12	Berk Hess	Implement assigning bondeds to the GPU	blob \| commitdiff \| raw \| diff to current
2018-09-13	Berk Hess	Add C++ version of t_ilist	blob \| commitdiff \| raw \| diff to current
2018-09-09	Paul Bauer	Remove macro for group type in topology	blob \| commitdiff \| raw \| diff to current
2018-08-29	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-08-29	Berk Hess	Refactor wall potential calculation	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	readability-implicit-bool-conversion 1/2	blob \| commitdiff \| raw \| diff to current
2018-08-18	Roland Schulz	clang-tidy modernize	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
2018-08-04	Roland Schulz	clang-tidy: modernize make-unique/shared	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
2018-07-11	Roland Schulz	Clang warnings	blob \| commitdiff \| raw \| diff to current
2018-07-10	Roland Schulz	Clang warnings: unreachable	blob \| commitdiff \| raw \| diff to current
2018-07-04	Roland Schulz	Merge release-2018 into master	blob \| commitdiff \| raw \| diff to current
2018-07-03	Roland Schulz	Change ArrayRef::size_type to signed	blob \| commitdiff \| raw \| diff to current
2018-07-02	Mark Abraham	Remove some pieces from forcerec.h	blob \| commitdiff \| raw \| diff to current
2018-06-29	Roland Schulz	clang-tidy: add modernize nullptr & emplace	blob \| commitdiff \| raw \| diff to current
2018-06-28	Berk Hess	Change BlockRanges to class RangePartitioning	blob \| commitdiff \| raw \| diff to current
2018-06-28	Roland Schulz	clang-tidy: 4 readability checks	blob \| commitdiff \| raw \| diff to current
2018-05-25	Mark Abraham	Clean up force.h and its use	blob \| commitdiff \| raw \| diff to current
2018-05-24	Mark Abraham	Remove bDomDec from t_forcerec	blob \| commitdiff \| raw \| diff to current
2018-05-24	Mark Abraham	Move responsibility for bonded threading decomposition	blob \| commitdiff \| raw \| diff to current
2018-05-24	Berk Hess	Change nbs in nbv to std::unique	blob \| commitdiff \| raw \| diff to current
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