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

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

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

2019-02-28	Berk Hess	Use unique_ptr in nonbonded_verlet_t	blob \| commitdiff \| raw
2019-02-27	Berk Hess	Collect dispersion correction code	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	Prashanth Kanduri	Moving do_pbc_mtop(...) functions to pbcutils from...	blob \| commitdiff \| raw \| diff to current
2019-02-25	Mark Abraham	Move code out of sim_util.cpp	blob \| commitdiff \| raw \| diff to current
2019-02-23	Berk Hess	Move all nbnxm pruning details into module	blob \| commitdiff \| raw \| diff to current
2019-02-23	Berk Hess	Hide internals of nbnxm parlist	blob \| commitdiff \| raw \| diff to current
2019-02-21	Berk Hess	Move free-energy kernel dispatch into nbnxm module	blob \| commitdiff \| raw \| diff to current
2019-02-21	Berk Hess	Clean up nbnxm enums	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	Berk Hess	Add havePPDomainDecomposition()	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	Berk Hess	Refactor DLB region handling	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
2019-02-17	Berk Hess	Move nbnxm details from sim_util.cpp to module	blob \| commitdiff \| raw \| diff to current
2019-02-16	Berk Hess	Move nbnxn files to nbnxm directory	blob \| commitdiff \| raw \| diff to current
2019-02-13	Mark Abraham	Make EnergyOutput wrapper class	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
2019-02-02	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
2019-01-30	Szilárd Páll	Fix double-increment of GPU NB launch subcounter	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
2019-01-22	Mark Abraham	Remove init_md and improve init_em	blob \| commitdiff \| raw \| diff to current
2019-01-21	Mark Abraham	Clean up initialize_lambdas	blob \| commitdiff \| raw \| diff to current
2019-01-21	Kevin Boyd	Convert gmx_update_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
2019-01-06	Kevin Boyd	Convert t_vcm to C++, plugging a memory leak	blob \| commitdiff \| raw \| diff to current
2019-01-04	Berk Hess	Split nbnxn pairlist types for CPU and GPU	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
2018-12-13	Szilárd Páll	Avoid spurious timing in bonded GPU launch subcounter	blob \| commitdiff \| raw \| diff to current
2018-12-11	Szilárd Páll	Tweak the bonded GPU energy copy/wait operations	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Add Bonded GPU launch overhead cycle subcounter	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Swap the order of GPU bonded and nonbonded launch	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Fix conditional in nonlocal nbnxn GPU work skipping	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Split nbnxn input copy and kernel launch	blob \| commitdiff \| raw \| diff to current
2018-12-03	Mark Abraham	Move responsibility for PME reduction to its module	blob \| commitdiff \| raw \| diff to current
2018-11-28	Mark Abraham	Introduce GpuBonded	blob \| commitdiff \| raw \| diff to current
2018-11-26	Paul Bauer	Fix newline printing in -v 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
2018-10-31	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
2018-10-25	Mark Abraham	Introduce ArrayRefWithPadding	blob \| commitdiff \| raw \| diff to current
2018-10-21	Berk Hess	Fix mdrun start/end time print	blob \| commitdiff \| raw \| diff to current
2018-10-12	Berk Hess	Implement assigning bondeds to the GPU	blob \| commitdiff \| raw \| diff to current
2018-10-08	Mark Abraham	Implement PaddedVector	blob \| commitdiff \| raw \| diff to current
2018-10-01	Mark Abraham	Fix gcc-8 warnings about strings	blob \| commitdiff \| raw \| diff to current
2018-09-29	Berk Hess	Add UpdateGroupsCog to DD	blob \| commitdiff \| raw \| diff to current
2018-09-25	Pascal Merz	Remove unnecessary functionality from do_rerun	blob \| commitdiff \| raw \| diff to current
2018-09-18	Mark Abraham	Separated partitioning and dlb code within domdec	blob \| commitdiff \| raw \| diff to current
2018-09-13	Berk Hess	Add C++ version of t_ilist	blob \| commitdiff \| raw \| diff to current
2018-09-12	Roland Schulz	Warn for type mismatch for gmx printf like functions 2/3	blob \| commitdiff \| raw \| diff to current
2018-09-11	Pascal Merz	Added trivial const qualifiers	blob \| commitdiff \| raw \| diff to current
2018-09-11	Pascal Merz	Initialize total_vir and pres in init_md	blob \| commitdiff \| raw \| diff to current
2018-08-30	Christian Blau	Store essential dynamics parameters as vectors instead...	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
2018-08-22	Mark Abraham	Fix handling of counter resets	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
2018-08-13	Roland Schulz	Remove cppcheck	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
2018-08-05	Mark Abraham	Reform enforced rotation working data	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
2018-07-04	Roland Schulz	Merge release-2018 into master	blob \| commitdiff \| raw \| diff to current
2018-07-04	Roland Schulz	Enable more warnings for Clang 6	blob \| commitdiff \| raw \| diff to current
2018-07-01	Roland Schulz	clang-tidy: readability-non-const-parameter (2/2)	blob \| commitdiff \| raw \| diff to current
2018-06-29	Roland Schulz	clang-tidy: readibility redundant	blob \| commitdiff \| raw \| diff to current
2018-06-28	Roland Schulz	clang-tidy: performance-type-promotion-in-math-fn	blob \| commitdiff \| raw \| diff to current
2018-06-27	Berk Hess	Partial conversion of gmx_domdec_comm_t to C++	blob \| commitdiff \| raw \| diff to current
2018-06-13	Berk Hess	Partial conversion of gmx_domdec_t to C++	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
2018-06-04	Mark Abraham	Update Awh initialization and lifetime management	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	Berk Hess	Change nbs in nbv to std::unique	blob \| commitdiff \| raw \| diff to current
2018-05-10	Carsten Kutzner	Introduce helper classes for force provider input and...	blob \| commitdiff \| raw \| diff to current
2018-05-04	Mark Abraham	Merge "Merge branch release-2018"	blob \| commitdiff \| raw \| diff to current
2018-05-04	Mark Abraham	More const correctness	blob \| commitdiff \| raw \| diff to current
2018-05-03	Mark Abraham	Merge branch release-2018	blob \| commitdiff \| raw \| diff to current
2018-04-26	Mark Abraham	Revert "Tweak PME run mode checks"	blob \| commitdiff \| raw \| diff to current
2018-04-21	Szilárd Páll	Tweak PME run mode checks	blob \| commitdiff \| raw \| diff to current
2018-04-19	Szilárd Páll	Move the PME GPU clearing to the end of the step	blob \| commitdiff \| raw \| diff to current
2018-04-16	Berk Hess	Move natoms_mol out of gmx_molblock_t	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
2018-04-12	Aleksei Iupinov	Stop PME GPU code from compiling on non-CUDA builds	blob \| commitdiff \| raw \| diff to current
2018-04-03	Berk Hess	Convert gmx_mtop_t to C++	blob \| commitdiff \| raw \| diff to current
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