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2018-12-18	Berk Hess	Use std::vector in LINCS	commit \| commitdiff \| tree
2018-11-16	Berk Hess	grompp now checks tau-p>=2*tau-t with NH+PR	commit \| commitdiff \| tree
2018-11-08	Berk Hess	Fix bug with DD for dims without PBC	commit \| commitdiff \| tree
2018-11-01	Berk Hess	Fix broken update groups	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Limit auto assignment of bondeds to GPUs	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Pin important buffers in CUDA bondeds	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Work around expanded ensemble issues	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Fix FP exception in energy reduction	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Correct VV integrator nstcalcenergy use	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Correct grompp nstexpanded/nstcalcenergy check	commit \| commitdiff \| tree
2018-10-26	Berk Hess	Add missing mass term to deltaH	commit \| commitdiff \| tree
2018-10-23	Berk Hess	Add missing constraint term to deltaH	commit \| commitdiff \| tree
2018-10-21	Berk Hess	Fix mdrun start/end time print	commit \| commitdiff \| tree
2018-10-18	Berk Hess	Add env.var. to disable update groups	commit \| commitdiff \| tree
2018-10-12	Berk Hess	Implement assigning bondeds to the GPU	commit \| commitdiff \| tree
2018-10-10	Berk Hess	Move pull output functions to output.cpp	commit \| commitdiff \| tree
2018-10-10	Berk Hess	Minor refactoring in bonded threading	commit \| commitdiff \| tree
2018-10-09	Berk Hess	Fix compiler warning	commit \| commitdiff \| tree
2018-10-08	Berk Hess	Enable update groups	commit \| commitdiff \| tree
2018-10-05	Berk Hess	Add update groups to DD atom displacement	commit \| commitdiff \| tree
2018-10-04	Berk Hess	Make AVX2 pass TSAN	commit \| commitdiff \| tree
2018-10-04	Berk Hess	Add note to avoid constraints=all-bonds	commit \| commitdiff \| tree
2018-10-03	Berk Hess	Remove unnecessary clearing in gmxcpp	commit \| commitdiff \| tree
2018-10-03	Berk Hess	Convert gmx_cpp to C++	commit \| commitdiff \| tree
2018-10-02	Berk Hess	Update DD cutoffs for update groups	commit \| commitdiff \| tree
2018-09-30	Berk Hess	Correct update group angle param type	commit \| commitdiff \| tree
2018-09-29	Berk Hess	Refactoring in calc_verletbuf.cpp	commit \| commitdiff \| tree
2018-09-29	Berk Hess	Add UpdateGroupsCog to DD	commit \| commitdiff \| tree
2018-09-27	Berk Hess	Move maxReferenceTemperature() to inputrec	commit \| commitdiff \| tree
2018-09-27	Berk Hess	Improve update group radii	commit \| commitdiff \| tree
2018-09-27	Berk Hess	Reorganize RVec scaling functions	commit \| commitdiff \| tree
2018-09-26	Berk Hess	Extract settle test water coordinates	commit \| commitdiff \| tree
2018-09-26	Berk Hess	Support atom groups in nbnxn_search	commit \| commitdiff \| tree
2018-09-25	Berk Hess	Add UpdateGroupsCog class	commit \| commitdiff \| tree
2018-09-24	Berk Hess	Fix performance report when init_step!=0	commit \| commitdiff \| tree
2018-09-22	Berk Hess	Add update groups boolean to DD	commit \| commitdiff \| tree
2018-09-22	Berk Hess	Rename DD constraint booleans	commit \| commitdiff \| tree
2018-09-22	Berk Hess	Add update groups	commit \| commitdiff \| tree
2018-09-20	Berk Hess	Change pull buffers to std::vector	commit \| commitdiff \| tree
2018-09-20	Berk Hess	Fix type bug in trilinic DD code	commit \| commitdiff \| tree
2018-09-19	Berk Hess	Convert gmx_cmap_t to C++	commit \| commitdiff \| tree
2018-09-19	Berk Hess	Convert gmx_ffparams_t to C++	commit \| commitdiff \| tree
2018-09-18	Berk Hess	Introduce extractILists helper function	commit \| commitdiff \| tree
2018-09-18	Berk Hess	Refactor ddbox handling	commit \| commitdiff \| tree
2018-09-17	Berk Hess	Move ifunc stuff from idef.h to ifunc.h	commit \| commitdiff \| tree
2018-09-17	Berk Hess	Change pointers to InteractionList to references	commit \| commitdiff \| tree
2018-09-16	Berk Hess	Refactoring in DD redistribute	commit \| commitdiff \| tree
2018-09-14	Berk Hess	Refactor getAtomGroupDistribution()	commit \| commitdiff \| tree
2018-09-14	Berk Hess	Change gmx_moltype_t.ilist to InteractionLists	commit \| commitdiff \| tree
2018-09-13	Berk Hess	Add C++ version of t_ilist	commit \| commitdiff \| tree
2018-09-12	Berk Hess	Convert vsite structs to C++	commit \| commitdiff \| tree
2018-09-12	Berk Hess	Convert DD gmx_reverse_top_t to C++	commit \| commitdiff \| tree
2018-09-10	Berk Hess	Fix PME forces with FE without perturbed q/LJ	commit \| commitdiff \| tree
2018-08-29	Berk Hess	Refactor wall potential calculation	commit \| commitdiff \| tree
2018-08-24	Berk Hess	Replace gmx_hash_t by HashedMap	commit \| commitdiff \| tree
2018-08-24	Berk Hess	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-08-24	Berk Hess	Add size optimization to HashedMap	commit \| commitdiff \| tree
2018-08-24	Berk Hess	Add tests for HashedMap	commit \| commitdiff \| tree
2018-08-22	Berk Hess	Fix missing interactions with GPU and DD	commit \| commitdiff \| tree
2018-08-21	Berk Hess	Ensure domains are large enough for atom motion	commit \| commitdiff \| tree
2018-08-21	Berk Hess	Fixed mdrun segv with QM/MM ONIOM scheme	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Refactor calc_verlet_buffer_size()	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Remove compacting from DD redistribute	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Fix Verlet buffer estimate with BD	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Fix clang namespace comment warning	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Fix assertion failure in CG	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Really fix CG with multiple domains	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Make gmx_ga2la_t a proper class	commit \| commitdiff \| tree
2018-08-18	Berk Hess	Add check for pull group PBC to grompp	commit \| commitdiff \| tree
2018-08-17	Berk Hess	Make pull pbc atom use LocalAtomSet	commit \| commitdiff \| tree
2018-07-18	Berk Hess	Apply local atom sets in pull code	commit \| commitdiff \| tree
2018-07-03	Berk Hess	Convert gmx_hash_t to C++	commit \| commitdiff \| tree
2018-07-03	Berk Hess	Localize variables in dd_redistribute_cg()	commit \| commitdiff \| tree
2018-07-02	Berk Hess	Convert DD DLB cell size handling to C++	commit \| commitdiff \| tree
2018-07-02	Berk Hess	Fix recent bug with 2D/3D DLB	commit \| commitdiff \| tree
2018-07-01	Berk Hess	Removed smalloc.h from many DD files	commit \| commitdiff \| tree
2018-06-29	Berk Hess	Convert gmx_domdec_constraints_t to C++	commit \| commitdiff \| tree
2018-06-29	Berk Hess	Convert gmx_domdec_specat_comm_t to C++	commit \| commitdiff \| tree
2018-06-29	Berk Hess	Initialize DD DLB variable	commit \| commitdiff \| tree
2018-06-29	Berk Hess	New quote from a referee	commit \| commitdiff \| tree
2018-06-28	Berk Hess	Rename atomGroups in gmx_domdec_t to atomGrouping	commit \| commitdiff \| tree
2018-06-28	Berk Hess	Clean up dd_move_cellx()	commit \| commitdiff \| tree
2018-06-28	Berk Hess	Convert gmx_domdec_sort_t to C++	commit \| commitdiff \| tree
2018-06-28	Berk Hess	Change BlockRanges to class RangePartitioning	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Fix bug with 2D/3D triclinic DD	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Base vacuum DD on atom coordinates	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Add consistency check to DDAtomRanges	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Partial conversion of gmx_domdec_comm_t to C++	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Template and overload dd_sendrecv functions	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Correct DD zone size loop bound	commit \| commitdiff \| tree
2018-06-14	Berk Hess	Minimization now detects infinite forces	commit \| commitdiff \| tree
2018-06-14	Berk Hess	Introduced DDAtomRanges class	commit \| commitdiff \| tree
2018-06-13	Berk Hess	Remove LINCS prints to log file	commit \| commitdiff \| tree
2018-06-13	Berk Hess	Partial conversion of gmx_domdec_t to C++	commit \| commitdiff \| tree
2018-06-12	Berk Hess	Add AWH continuation consistency checking	commit \| commitdiff \| tree
2018-06-12	Berk Hess	Add fatal error for inconsistent graph	commit \| commitdiff \| tree
2018-06-12	Berk Hess	Avoid COM removal moving frozen atoms	commit \| commitdiff \| tree
2018-06-12	Berk Hess	Remove constraint v correction for frozen atoms	commit \| commitdiff \| tree
2018-06-06	Berk Hess	Clean up make_at2con	commit \| commitdiff \| tree
2018-06-06	Berk Hess	Fix MPI inconsistency in EM after constraint failure	commit \| commitdiff \| tree
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