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2021-09-21	Berk Hess	Prepare ThreadedForceBuffer for FE kernel use	commit \| commitdiff \| tree
2021-09-10	Berk Hess	Compute correct dV/dl when nstcalcenergy % nstdhdl...	commit \| commitdiff \| tree
2021-09-03	Paul Bauer	Add support for transformation pull coordinates	commit \| commitdiff \| tree
2021-08-30	Berk Hess	Fix grompp note on comm removal with posres	commit \| commitdiff \| tree
2021-08-30	Berk Hess	Make orires work with DD particle reordering	commit \| commitdiff \| tree
2021-07-02	Berk Hess	Revert "GROMACS 2021.3 release"	commit \| commitdiff \| tree
2021-07-01	Berk Hess	GROMACS 2021.3 release	commit \| commitdiff \| tree
2021-04-30	Mark Abraham	Prohibit SETTLE interactions on atoms with perturbed...	commit \| commitdiff \| tree
2021-02-10	Berk Hess	Fix gmx_rmpbc_init with InteractionDefinitions	commit \| commitdiff \| tree
2020-11-26	Berk Hess	Fix pull fatal error message	commit \| commitdiff \| tree
2020-11-11	Berk Hess	Update gmx msd documentation	commit \| commitdiff \| tree
2020-10-21	Berk Hess	Fix pull code bug with DD and atom sets	commit \| commitdiff \| tree
2020-10-09	Berk Hess	Add MTS support for pull and AWH	commit \| commitdiff \| tree
2020-10-05	Berk Hess	Remove incorrect cycle suppression	commit \| commitdiff \| tree
2020-09-25	Berk Hess	Fix grompp group handling with frozen system	commit \| commitdiff \| tree
2020-09-10	Berk Hess	Add angles to ListedForces selections	commit \| commitdiff \| tree
2020-09-10	Berk Hess	Fix memory corruption with strings in grompp	commit \| commitdiff \| tree
2020-08-27	Berk Hess	Add ForceBuffers class	commit \| commitdiff \| tree
2020-08-13	Berk Hess	Add new FEP perturbation check functions	commit \| commitdiff \| tree
2020-06-22	Berk Hess	Fix tpxio function type update table	commit \| commitdiff \| tree
2020-06-18	Berk Hess	Convert t_forcetable to C++	commit \| commitdiff \| tree
2020-06-03	Berk Hess	Turn SettleData into a class	commit \| commitdiff \| tree
2020-05-20	Berk Hess	Remove t_mdatoms from Nbnxm setAtomProperties()	commit \| commitdiff \| tree
2020-03-19	Berk Hess	Simplify finish_update()	commit \| commitdiff \| tree
2020-03-19	Berk Hess	Remove at_start from t_graph	commit \| commitdiff \| tree
2020-03-18	Berk Hess	Remove use of graph in do_force()	commit \| commitdiff \| tree
2020-03-18	Berk Hess	Use WholeMoleculeTransform for orires and epsilon-surface	commit \| commitdiff \| tree
2020-03-18	Berk Hess	Add WholeMoleculeTransform class	commit \| commitdiff \| tree
2020-03-10	Berk Hess	Fix type in range and add tests	commit \| commitdiff \| tree
2020-03-02	Berk Hess	Fix too small pairlist buffer on Intel GPUs	commit \| commitdiff \| tree
2020-02-04	Berk Hess	Actually fix PME forces with FE without perturbed q/LJ	commit \| commitdiff \| tree
2020-01-22	Berk Hess	Minor cleanup in constraint and shellfc code	commit \| commitdiff \| tree
2020-01-22	Berk Hess	Fix illegal memory access in PME communication	commit \| commitdiff \| tree
2020-01-16	Berk Hess	Correct fixed redmine issue id from 3297 to 3296	commit \| commitdiff \| tree
2020-01-15	Berk Hess	Fix multisim with parallel simulation	commit \| commitdiff \| tree
2020-01-13	Berk Hess	Avoid unnecessary exclusion generation in DD	commit \| commitdiff \| tree
2019-12-20	Christian Blau	Remove problematic output of gmx angle	commit \| commitdiff \| tree
2019-12-19	Berk Hess	Expand ListOfLists pushBack() functionality	commit \| commitdiff \| tree
2019-12-19	Berk Hess	Remove exclusions from t_topology	commit \| commitdiff \| tree
2019-12-17	Paul Bauer	Test parallel mpi only with openmp	commit \| commitdiff \| tree
2019-12-12	Szilárd Páll	Allow overlapping CPU force H2D with compute	commit \| commitdiff \| tree
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
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