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2019-12-02	Paul Bauer	Set update to run on GPU by default if possible	commit \| commitdiff \| tree
2019-12-02	Jonathan Vincent	Heuristics for switching between CUDA spread/gather...	commit \| commitdiff \| tree
2019-11-29	Berk Hess	Merge "Merge branch release-2019 into release-2020...	commit \| commitdiff \| tree
2019-11-28	Berk Hess	Update documenation for NPT GPU update	commit \| commitdiff \| tree
2019-11-28	Berk Hess	Remove assertion failure in AWH without initial stage	commit \| commitdiff \| tree
2019-11-28	Berk Hess	Fix bug with GPU pressure scaling at non T-scaling...	commit \| commitdiff \| tree
2019-11-18	Berk Hess	Fix intermolecular interactions with DD	commit \| commitdiff \| tree
2019-10-31	Artem Zhmurov	Remove excessive H2D and D2H copies of forces when...	commit \| commitdiff \| tree
2019-10-24	Berk Hess	Fix initializers in locality.h	commit \| commitdiff \| tree
2019-10-23	Berk Hess	Move locality.h from nbnxm to mdtypes	commit \| commitdiff \| tree
2019-10-23	Artem Zhmurov	Slight improvements to decideWhetherToUseGpuForUpdate...	commit \| commitdiff \| tree
2019-10-23	Berk Hess	Fix illegal memory access in FE calculations	commit \| commitdiff \| tree
2019-10-23	Berk Hess	Expand documentation for nbnxn_put_on_grid()	commit \| commitdiff \| tree
2019-10-21	Artem Zhmurov	Update the copyright message	commit \| commitdiff \| tree
2019-10-18	Szilárd Páll	Add strict assertions on x synchronizer in PME	commit \| commitdiff \| tree
2019-10-18	Christian Blau	Manual entry and .mdp option for adaptive force scaling	commit \| commitdiff \| tree
2019-10-18	Szilárd Páll	Fix genion clang-8 warning	commit \| commitdiff \| tree
2019-10-18	Christian Blau	genion: prohibit ion placement close to non-solvent	commit \| commitdiff \| tree
2019-10-18	Artem Zhmurov	Remove excessive H2D and D2H copies of velocities when...	commit \| commitdiff \| tree
2019-10-17	Szilárd Páll	Eliminate spurious GPU->CPU copy	commit \| commitdiff \| tree
2019-10-09	Berk Hess	Fix harmless OpenMP write race	commit \| commitdiff \| tree
2019-10-09	Berk Hess	Fix GPU atom data init timer issue	commit \| commitdiff \| tree
2019-10-08	Berk Hess	Make nbnxm a proper module	commit \| commitdiff \| tree
2019-10-08	Berk Hess	Simplify ewald_LRcorrection() call signature	commit \| commitdiff \| tree
2019-10-04	Mark Abraham	Fix that tests intended for multiple ranks run that way	commit \| commitdiff \| tree
2019-10-04	Berk Hess	Fix random energy and virial with PME on GPU on a PME...	commit \| commitdiff \| tree
2019-10-03	Artem Zhmurov	Fix the bug with offloading the PME-only ranks to GPU	commit \| commitdiff \| tree
2019-10-03	Berk Hess	Fix setting maxNumColumns in Nbnxm::GridSet	commit \| commitdiff \| tree
2019-10-01	Berk Hess	Simplify DD exclusion counting	commit \| commitdiff \| tree
2019-09-30	Berk Hess	Actually fix gmx wham with angle geometries	commit \| commitdiff \| tree
2019-09-29	Berk Hess	Increase ti3p5 minimization test tolerance	commit \| commitdiff \| tree
2019-09-28	Berk Hess	Fix CG minimization with DD	commit \| commitdiff \| tree
2019-09-26	Berk Hess	Made mdrun appending work again	commit \| commitdiff \| tree
2019-09-23	Berk Hess	Limit Zen nbnxm kernel choice to Zen 1	commit \| commitdiff \| tree
2019-09-23	Mark Abraham	Fix 1D-1pulse support	commit \| commitdiff \| tree
2019-09-21	Berk Hess	Fix incorrect shift forces for CMAP	commit \| commitdiff \| tree
2019-09-20	Berk Hess	Fix DD 1 pulse checks without DLB	commit \| commitdiff \| tree
2019-09-19	Berk Hess	Remove charge group data from t_forcerec	commit \| commitdiff \| tree
2019-09-13	Berk Hess	Fix nonbonded-bench compilation issue	commit \| commitdiff \| tree
2019-09-12	Berk Hess	Fix master not compiling	commit \| commitdiff \| tree
2019-09-05	Berk Hess	Extract DDRankSetup from gmx_domdec_comm_t	commit \| commitdiff \| tree
2019-09-04	Berk Hess	Extract getting of DDSystemInfo	commit \| commitdiff \| tree
2019-09-04	Berk Hess	Simplify handling of DD bonded distances	commit \| commitdiff \| tree
2019-09-04	Berk Hess	Move constraint and bonded filtering info into DDSystemInfo	commit \| commitdiff \| tree
2019-09-03	Berk Hess	Extract DDSystemInfo from gmx_domdec_comm_t	commit \| commitdiff \| tree
2019-09-03	Berk Hess	Unify manual and auto DD grid choices	commit \| commitdiff \| tree
2019-08-26	Berk Hess	Fix grompp constraints=all-angles with constraints	commit \| commitdiff \| tree
2019-08-20	Mark Abraham	Reduce cosine acceleration quantity properly	commit \| commitdiff \| tree
2019-08-20	Berk Hess	Fix missing bonded forces with CUDA GPUs and DD	commit \| commitdiff \| tree
2019-08-05	Berk Hess	Change ForceOutputs to a class	commit \| commitdiff \| tree
2019-08-01	Paul Bauer	Merge release-2019 into master	commit \| commitdiff \| tree
2019-07-31	Berk Hess	Remove unused CGLO_INITIALIZATION	commit \| commitdiff \| tree
2019-07-31	Berk Hess	Remove vcm removal from compute_globals()	commit \| commitdiff \| tree
2019-07-30	Berk Hess	Use invsqrt and cbrt in free energy kernel	commit \| commitdiff \| tree
2019-07-29	Berk Hess	Fix segmentation fault with cosine pulling	commit \| commitdiff \| tree
2019-07-28	Berk Hess	Removed generalized reaction-field	commit \| commitdiff \| tree
2019-07-22	Szilárd Páll	Conditionally pin GPU-related grid data	commit \| commitdiff \| tree
2019-07-05	Berk Hess	Change affinity enum to enum class	commit \| commitdiff \| tree
2019-07-02	Berk Hess	Refactor thread affinity checking	commit \| commitdiff \| tree
2019-06-26	Berk Hess	Remove tabulation from free-energy kernel	commit \| commitdiff \| tree
2019-06-17	Berk Hess	Remove unused nbnxm include files	commit \| commitdiff \| tree
2019-06-10	Berk Hess	Fix gmx wham with angle geometries	commit \| commitdiff \| tree
2019-05-14	Berk Hess	Make all do_force_lowlevel() input const	commit \| commitdiff \| tree
2019-05-14	Berk Hess	Correct user guide postion restraint virial	commit \| commitdiff \| tree
2019-05-04	Berk Hess	Remove PME exclusion correction	commit \| commitdiff \| tree
2019-05-03	Berk Hess	Removed non-existent AWH mdp option	commit \| commitdiff \| tree
2019-05-03	Berk Hess	Convert manage_threading_t and gmx_enerdata_t to C++	commit \| commitdiff \| tree
2019-04-30	Berk Hess	Add con/destructor for t_forcetable	commit \| commitdiff \| tree
2019-04-30	Berk Hess	Convert DispersionCorrection to a class	commit \| commitdiff \| tree
2019-04-24	Szilárd Páll	Fix CUDA fallback shmem gather reduction	commit \| commitdiff \| tree
2019-04-18	Szilárd Páll	Fix warnings & consolidate declarations	commit \| commitdiff \| tree
2019-04-18	Mark Abraham	Move pull work struct out of inputrec	commit \| commitdiff \| tree
2019-04-18	Mark Abraham	Improve swapcoords session lifetime management	commit \| commitdiff \| tree
2019-04-17	Berk Hess	Remove group scheme search code	commit \| commitdiff \| tree
2019-04-17	Berk Hess	Simplify vsite PBC handling	commit \| commitdiff \| tree
2019-04-16	Szilárd Páll	Group scheme related cleanup	commit \| commitdiff \| tree
2019-04-16	Szilárd Páll	Remove Group scheme neighbor search wrapper	commit \| commitdiff \| tree
2019-04-16	Paul Bauer	Fix off-by-one error in gmx cluster	commit \| commitdiff \| tree
2019-03-28	Mark Abraham	Move DomdecOptions into its own header	commit \| commitdiff \| tree
2019-03-26	Szilárd Páll	Skip PBC calculation when there are no listed forces	commit \| commitdiff \| tree
2019-03-26	Szilárd Páll	do_force_cutsVERLET cleanup	commit \| commitdiff \| tree
2019-03-25	Berk Hess	Convert nbnxn_pairlist_set_t to class PairlistSet	commit \| commitdiff \| tree
2019-03-25	Artem Zhmurov	Remove unused headers	commit \| commitdiff \| tree
2019-03-15	Berk Hess	Change nbnxn_search to class PairSearch	commit \| commitdiff \| tree
2019-03-15	Berk Hess	Extract DomainSetup from nbnxn_search	commit \| commitdiff \| tree
2019-03-14	Berk Hess	Change nbnxm macros to constexpr	commit \| commitdiff \| tree
2019-03-14	Berk Hess	Move functions to gridset.cpp	commit \| commitdiff \| tree
2019-03-14	Berk Hess	Add nbnxm GridSet class	commit \| commitdiff \| tree
2019-03-12	Berk Hess	Move nbnxm atom macros to atomdata.h	commit \| commitdiff \| tree
2019-03-07	Mark Abraham	Eliminate mdlib/mdrun.h	commit \| commitdiff \| tree
2019-03-05	Szilárd Páll	Relax OpenCL gather kernel barrier on AMD	commit \| commitdiff \| tree
2019-03-05	Berk Hess	Move nbnxm atomdata types to atomdata.h	commit \| commitdiff \| tree
2019-02-28	Berk Hess	Use unique_ptr in nonbonded_verlet_t	commit \| commitdiff \| tree
2019-02-27	Berk Hess	Clean up dispersioncorrection.cpp	commit \| commitdiff \| tree
2019-02-27	Berk Hess	Fix 4 compilers warnings	commit \| commitdiff \| tree
2019-02-26	Berk Hess	Correct grompp index file error message	commit \| commitdiff \| tree
2019-02-26	Berk Hess	Clean up mtop pbc functions	commit \| commitdiff \| tree
2019-02-22	Berk Hess	Formalize dynamic pruning with GPU emulation	commit \| commitdiff \| tree
2019-02-19	Paul Bauer	Change icc-18 to no-hwloc	commit \| commitdiff \| tree
2019-02-01	Berk Hess	Fix incorrect LJ repulsion force switching on GPUs	commit \| commitdiff \| tree
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