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2018-07-17	Joe Jordan	change gmx_bool to bool in gmxpreprocess	commit \| commitdiff \| tree
2018-07-17	Christian Blau	Local atom set handling during simulations.	commit \| commitdiff \| tree
2018-07-16	Roland Schulz	Fix Windows+Intel	commit \| commitdiff \| tree
2018-07-16	Christian Blau	Add LocalAtomSet for handling atom indices.	commit \| commitdiff \| tree
2018-07-16	Mark Abraham	Updated infrastructure for comparing mdrun output in...	commit \| commitdiff \| tree
2018-07-16	Roland Schulz	Warn for type mismatch for gmx printf like functions 1/3	commit \| commitdiff \| tree
2018-07-16	Mark Abraham	Replacement for pdb2gmx tests	commit \| commitdiff \| tree
2018-07-16	Roland Schulz	Enable debug FP exceptions without TPI, not with TPI	commit \| commitdiff \| tree
2018-07-12	Roland Schulz	Fix attribute usage	commit \| commitdiff \| tree
2018-07-11	Roland Schulz	clang: undefined-reinterpret-cast, comma, extra-semi	commit \| commitdiff \| tree
2018-07-11	Roland Schulz	Fix custom build types with cmake 3.11	commit \| commitdiff \| tree
2018-07-11	Roland Schulz	Clang warnings	commit \| commitdiff \| tree
2018-07-11	Mark Abraham	Split TopologyInformation into its own header	commit \| commitdiff \| tree
2018-07-08	Mark Abraham	Clarify the implementation of selection -ofpdb output	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Fix warnings in internal xdr code	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Merge "Merge release-2018 into master"	commit \| commitdiff \| tree
2018-07-06	Roland Schulz	Fix AVX_512_KNL	commit \| commitdiff \| tree
2018-07-04	Roland Schulz	Fix ManageLmfit	commit \| commitdiff \| tree
2018-07-03	Roland Schulz	Change ArrayRef::size_type to signed	commit \| commitdiff \| tree
2018-07-03	Berk Hess	Convert gmx_hash_t to C++	commit \| commitdiff \| tree
2018-07-03	Roland Schulz	clang-tidy: misc-misplaced-widening-cast	commit \| commitdiff \| tree
2018-07-03	Roland Schulz	clang-tidy: misc-misplaced-const	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
2018-07-01	Roland Schulz	Enable clang-tidy NullDereference	commit \| commitdiff \| tree
2018-07-01	Roland Schulz	clang-tidy: readability-non-const-parameter (2/2)	commit \| commitdiff \| tree
2018-07-01	Berk Hess	Removed smalloc.h from many DD files	commit \| commitdiff \| tree
2018-06-30	Roland Schulz	clang-tidy: misc-string-compare+perf-value-param	commit \| commitdiff \| tree
2018-06-29	Roland Schulz	clang-tidy: readability-non-const-parameter (1/2)	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
2018-06-29	Roland Schulz	clang-tidy: misc-suspicious-missing-comma	commit \| commitdiff \| tree
2018-06-29	Roland Schulz	clang-tidy: add modernize nullptr & emplace	commit \| commitdiff \| tree
2018-06-29	Mark Abraham	New quote from ISC2018	commit \| commitdiff \| tree
2018-06-29	Roland Schulz	clang-tidy: readibility redundant	commit \| commitdiff \| tree
2018-06-29	Roland Schulz	clang-tidy: misleading-indentation+noexcept-move	commit \| commitdiff \| tree
2018-06-29	Roland Schulz	clang-tidy: Enable bugprone-integer-division	commit \| commitdiff \| tree
2018-06-29	Roland Schulz	Add clang-tidy to pre-submit	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
2018-06-28	Roland Schulz	clang-tidy: 4 readability checks	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Fix bug with 2D/3D triclinic DD	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
2018-06-24	Roland Schulz	Allow GMX_OCL_DEBUG for any vendor	commit \| commitdiff \| tree
2018-06-14	Mark Abraham	Updated to prepare for 2018.3 release	commit \| commitdiff \| tree
2018-06-14	Mark Abraham	Version 2018.2	commit \| commitdiff \| tree
2018-06-14	Aleksei Iupinov	Ensure PME with OpenCL does not attempt to pin	commit \| commitdiff \| tree
2018-06-14	Berk Hess	Introduced DDAtomRanges class	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Call Constraints::setConstraints with other setup code	commit \| commitdiff \| tree
2018-06-13	Berk Hess	Remove LINCS prints to log file	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Fix premature reporting of action when GPUs are not...	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Use initializer lists for Lincs and Task	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Use more containers and views for constraints code	commit \| commitdiff \| tree
2018-06-13	Berk Hess	Partial conversion of gmx_domdec_t to C++	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Update top-level README	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Fixed documentation typo	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Bump lmfit support to version 7	commit \| commitdiff \| tree
2018-06-12	Berk Hess	Add AWH continuation consistency checking	commit \| commitdiff \| tree
2018-06-12	Mark Abraham	More fixes to suit gcc 8 for double build	commit \| commitdiff \| tree
2018-06-12	Szilárd Páll	Also issue OMP_NUM_THREADS reading note to the log	commit \| commitdiff \| tree
2018-06-12	Viveca Lindahl	Changed histogram check interval for multidimensional...	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
2018-06-07	Aleksei Iupinov	Compile most of PME GPU host code with OpenCL	commit \| commitdiff \| tree
2018-06-06	Berk Hess	Clean up make_at2con	commit \| commitdiff \| tree
2018-06-06	Mark Abraham	Move IMD initialization and fuse DD setup	commit \| commitdiff \| tree
2018-06-06	Berk Hess	Fix MPI inconsistency in EM after constraint failure	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make proper BoxDeformation class	commit \| commitdiff \| tree
2018-06-05	Berk Hess	Make nbnxn_grid_t counts and sizes arrays	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make Constraints a proper class	commit \| commitdiff \| tree
2018-06-04	Mark Abraham	Update Awh initialization and lifetime management	commit \| commitdiff \| tree
2018-06-04	Szilárd Páll	Fix timing of clFFT kernels	commit \| commitdiff \| tree
2018-06-04	Magnus Lundborg	Write lambdas and box to TNG at correct intervals	commit \| commitdiff \| tree
2018-06-01	Kevin Boyd	Cosmetic fixes to mdp documentation	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Merge pme.cu into pme-gpu-internal.cpp	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Move pme-timings.cu to pme-gpu-timings.cpp	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Prefer linking to system clFFT rather than bundled one	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Move the PmeGpuSpecific structure into pme-gpu-types...	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Added the bundled clFFT into OpenCL builds	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Gather the PME GPU constants/macros in a single header	commit \| commitdiff \| tree
2018-05-28	Aleksei Iupinov	Support persistent device context-derived data in PME...	commit \| commitdiff \| tree
2018-05-25	Mark Abraham	Clean up force.h and its use	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Remove bDomDec from t_forcerec	commit \| commitdiff \| tree
2018-05-24	Berk Hess	Fix grompp bug with blocks of same molecules	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Reform Ewald-module cmake handling	commit \| commitdiff \| tree
2018-05-23	Roland Schulz	Rename GMX_OCL_CLUSTER_SIZE to GMX_OCL_NB_CLUSTER_SIZE	commit \| commitdiff \| tree
2018-05-23	Berk Hess	Split off collect.cpp from domdec.cpp	commit \| commitdiff \| tree
2018-05-23	Berk Hess	Convert nbnxn_search to C++	commit \| commitdiff \| tree
2018-05-22	Berk Hess	Change nbnxn grid reallocation	commit \| commitdiff \| tree
2018-05-22	Berk Hess	Use std::vector in nbnxn_search_t	commit \| commitdiff \| tree
2018-05-22	Berk Hess	Use std::vector in nbnxn_grid_t	commit \| commitdiff \| tree
2018-05-22	Kevin Boyd	Cosmetic documentation changes	commit \| commitdiff \| tree
2018-05-22	Aleksei Iupinov	Remove unused results of cudaStreamQuery()	commit \| commitdiff \| tree
2018-05-22	Kevin Boyd	Minor fixes to mdrun performance documentation	commit \| commitdiff \| tree
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