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2018-09-17	Berk Hess	Change pointers to InteractionList to references	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
2018-08-24	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	Fixed mdrun segv with QM/MM ONIOM scheme	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Remove compacting from DD redistribute	commit \| commitdiff \| tree
2018-08-20	Berk Hess	Fix clang namespace comment warning	commit \| commitdiff \| tree
2018-08-20	Roland Schulz	Remove macros in utility/tests/arrayref	commit \| commitdiff \| tree
2018-08-18	Berk Hess	Add check for pull group PBC to grompp	commit \| commitdiff \| tree
2018-08-15	Szilárd Páll	Improve GPU detection sanity check error message	commit \| commitdiff \| tree
2018-07-02	Mark Abraham	Remove some pieces from forcerec.h	commit \| commitdiff \| tree
2018-07-02	Berk Hess	Fix recent bug with 2D/3D DLB	commit \| commitdiff \| tree
2018-06-28	Berk Hess	Rename atomGroups in gmx_domdec_t to atomGrouping	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Base vacuum DD on atom coordinates	commit \| commitdiff \| tree
2018-06-27	Berk Hess	Correct DD zone size loop bound	commit \| commitdiff \| tree
2018-06-25	Mark Abraham	Test both internal and external clFFT build in Jenkins	commit \| commitdiff \| tree
2018-06-25	Mark Abraham	Fix unused variable warnings	commit \| commitdiff \| tree
2018-06-14	Kevin Boyd	Changed documentation on common errors during minimization	commit \| commitdiff \| tree
2018-06-14	Berk Hess	Minimization now detects infinite forces	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Separate flexible constraint counting	commit \| commitdiff \| tree
2018-06-04	Mark Abraham	Remove redundant shell-code fatal errors	commit \| commitdiff \| tree
2018-06-04	Berk Hess	Fix segv in AWH error message	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Move responsibility for bonded threading decomposition	commit \| commitdiff \| tree
2018-05-24	Berk Hess	Change nbs in nbv to std::unique	commit \| commitdiff \| tree
2018-05-24	Berk Hess	Convert gmx_domdec_master_t to C++	commit \| commitdiff \| tree
2018-05-18	Berk Hess	Clean up in nbnxn_grid.cpp	commit \| commitdiff \| tree
2018-05-15	Berk Hess	Clean up PME domain count passing	commit \| commitdiff \| tree
2018-05-03	Berk Hess	Enable SIMD version of update	commit \| commitdiff \| tree
2018-04-24	Berk Hess	Fix indexing issue in the pull code	commit \| commitdiff \| tree
2018-04-03	Berk Hess	Change warninp filenm to std::string	commit \| commitdiff \| tree
2018-04-03	Berk Hess	Do not calculate COM for pull group 0	commit \| commitdiff \| tree
2018-03-20	Berk Hess	Fix gmx dump AWH formatting issue	commit \| commitdiff \| tree
2018-03-20	Aleksei Iupinov	Clarify the mdrun GPU options docs	commit \| commitdiff \| tree
2018-03-16	Aleksei Iupinov	Restore the lost mc_temp check in grompp	commit \| commitdiff \| tree
2018-03-15	Berk Hess	Fix virial with external pull potential and MPI	commit \| commitdiff \| tree
2018-03-14	Berk Hess	Fix COM pulling with external potential with #ranks>32	commit \| commitdiff \| tree
2018-03-14	Berk Hess	Fix pull bug with geometry=direction-periodic	commit \| commitdiff \| tree
2018-03-07	Berk Hess	Fix memory leak in PME	commit \| commitdiff \| tree
2018-03-05	Berk Hess	Work around gcc bug with group kernel tables	commit \| commitdiff \| tree
2018-03-05	Berk Hess	Leave nullptr opt in t_filenm	commit \| commitdiff \| tree
2018-03-02	Berk Hess	Fix cppcheck warning	commit \| commitdiff \| tree
2018-03-02	Berk Hess	Fix AWH bias-sharing with parallel simulation	commit \| commitdiff \| tree
2018-03-01	Berk Hess	Fix mdrun multisim with separate PME ranks	commit \| commitdiff \| tree
2018-02-22	Berk Hess	Simplify mdrun tMPI thread spawning	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Remove cycle suppression	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Disallowed change of ensemble for checkpoint restart	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Fix bug in checkpoint error checking	commit \| commitdiff \| tree
2018-02-12	Szilárd Páll	Remove single/multi compilation unit switching logic	commit \| commitdiff \| tree
2018-02-12	Szilárd Páll	Remove texture reference support in the CUDA	commit \| commitdiff \| tree
2018-02-08	Berk Hess	Allow bonds with distance=0	commit \| commitdiff \| tree
2018-02-06	Aleksei Iupinov	Only setup Ewald in the generic group kernel if it...	commit \| commitdiff \| tree
2018-02-05	Berk Hess	Set cutoff modifiers in forcerec	commit \| commitdiff \| tree
2018-02-05	Berk Hess	Fix assertion failure in TPI	commit \| commitdiff \| tree
2018-01-30	Mark Abraham	Replace macros for multi-sim	commit \| commitdiff \| tree
2018-01-18	Aleksei Iupinov	Got rid of manual memory management in the PME overlap...	commit \| commitdiff \| tree
2018-01-18	Aleksei Iupinov	Re-enable multi-rank PME tests (with the file race...	commit \| commitdiff \| tree
2018-01-18	Berk Hess	Add check in grompp to avoid assertion failure	commit \| commitdiff \| tree
2018-01-17	Berk Hess	Replace stderr prints in filenm.cpp by asserts	commit \| commitdiff \| tree
2018-01-16	Berk Hess	Remove tumbling ice-cube warning with SD	commit \| commitdiff \| tree
2018-01-12	Szilárd Páll	Call GPU profiler reset on separate PME ranks	commit \| commitdiff \| tree
2018-01-09	Berk Hess	Reword CPU/GPU imbalance notes	commit \| commitdiff \| tree
2018-01-09	Mark Abraham	Deactivate autoselect of PME on GPU on separate rank	commit \| commitdiff \| tree
2018-01-08	Berk Hess	Fix triclinic domain decomposition bug	commit \| commitdiff \| tree
2017-12-19	Berk Hess	Make acceleration correction VCM mode work	commit \| commitdiff \| tree
2017-12-14	Berk Hess	Require -ntmpi with setting -ntomp with GPUs	commit \| commitdiff \| tree
2017-12-11	Paul Bauer	Disallow combination of PME-user and verlet cutoff	commit \| commitdiff \| tree
2017-12-06	Aleksei Iupinov	Provide dummy initialization to silence a warning	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Fix pme gather in double with AVX(2)_128	commit \| commitdiff \| tree
2017-12-04	Aleksei Iupinov	Reformulate PME solving tests tolerances	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Fixed initial temperature reporting	commit \| commitdiff \| tree
2017-12-04	Mark Abraham	Fix unused variables in CPU pruning kernels	commit \| commitdiff \| tree
2017-11-30	Viveca Lindahl	Correct AWH input file name in documentation	commit \| commitdiff \| tree
2017-11-28	Berk Hess	Update documention of Nose-Hoover output	commit \| commitdiff \| tree
2017-11-28	Berk Hess	Extend grompp missing energy term message	commit \| commitdiff \| tree
2017-11-27	Berk Hess	Fix PME GPU with walls	commit \| commitdiff \| tree
2017-11-25	Berk Hess	Fix compiler warning without MPI	commit \| commitdiff \| tree
2017-11-24	Berk Hess	Speed up nbnxn buffer clearing	commit \| commitdiff \| tree
2017-11-23	Berk Hess	Update note in manual on SD	commit \| commitdiff \| tree
2017-11-23	Berk Hess	Correct PME GPU timing naming	commit \| commitdiff \| tree
2017-11-21	Mark Abraham	Use much less PaddedRVecVector and more ArrayRef of...	commit \| commitdiff \| tree
2017-11-10	Berk Hess	Fix genion charge summation accuracy	commit \| commitdiff \| tree
2017-11-10	Roland Schulz	Rename load1DualHsimd to loadU1DualHsimd	commit \| commitdiff \| tree
2017-11-10	Roland Schulz	AVX: Improve load1DualHsimd	commit \| commitdiff \| tree
2017-11-02	Berk Hess	Fix Ekin at step 0 with COM removal	commit \| commitdiff \| tree
2017-11-02	Berk Hess	Add missing Ewald correction for pme-user	commit \| commitdiff \| tree
2017-10-30	Mark Abraham	Fix and update hw_info	commit \| commitdiff \| tree
2017-10-29	Berk Hess	Remove incorrect comment for CHARMM tips3p	commit \| commitdiff \| tree
2017-10-26	Szilárd Páll	Reorganize PME GPU launch	commit \| commitdiff \| tree
2017-10-24	Berk Hess	Fix gmx check for tprs with different #atoms	commit \| commitdiff \| tree
2017-10-24	Aleksei Iupinov	Move commrec duty checking into simple getters	commit \| commitdiff \| tree
2017-10-23	Berk Hess	Fix incorrect dV/dlambda for walls	commit \| commitdiff \| tree
2017-10-23	David van der Spoel	Split off the NMR related analyses from gmx energy.	commit \| commitdiff \| tree
2017-10-21	Berk Hess	Merge "Merge branch release-2016"	commit \| commitdiff \| tree
2017-10-18	Berk Hess	Made CUDA PME texture reference conditional	commit \| commitdiff \| tree
2017-10-13	Roland Schulz	Replace all ConstArrayRef with ArrayRef<const T>	commit \| commitdiff \| tree
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