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2019-01-07	Kevin Boyd	Clean up ekind struct	commit \| commitdiff \| tree
2018-12-21	Berk Hess	Improve nbnxn cjFromCi() function	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Free global_stat at end of do_md	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Call wallcycle counter cleanup function	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Fix leak in legacymdrunoptions	commit \| commitdiff \| tree
2018-12-21	Kevin Boyd	Fix small leak in forcerec	commit \| commitdiff \| tree
2018-12-20	Szilárd Páll	Fix CUDA compiled target-device compatibility check	commit \| commitdiff \| tree
2018-12-20	Szilárd Páll	Correct CUDA compatibility check	commit \| commitdiff \| tree
2018-12-12	Berk Hess	Temporary fix for OpenCL PME gather	commit \| commitdiff \| tree
2018-12-10	Mark Abraham	Make only mdrun report process ID	commit \| commitdiff \| tree
2018-12-06	Szilárd Páll	Add Bonded GPU launch overhead cycle subcounter	commit \| commitdiff \| tree
2018-12-06	Szilárd Páll	Swap the order of GPU bonded and nonbonded launch	commit \| commitdiff \| tree
2018-12-06	Szilárd Páll	Fix conditional in nonlocal nbnxn GPU work skipping	commit \| commitdiff \| tree
2018-12-06	Szilárd Páll	Split nbnxn input copy and kernel launch	commit \| commitdiff \| tree
2018-12-05	Szilárd Páll	Correct thread count in the PME GPU reduction	commit \| commitdiff \| tree
2018-12-05	Berk Hess	Make large PME grids work on GPU	commit \| commitdiff \| tree
2018-12-03	Paul Bauer	Fix energy history reading	commit \| commitdiff \| tree
2018-11-26	Berk Hess	Fix FP exception in pull code	commit \| commitdiff \| tree
2018-11-16	Berk Hess	grompp now checks tau-p>=2*tau-t with NH+PR	commit \| commitdiff \| tree
2018-11-01	Berk Hess	Fix broken update groups	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Fix FP exception in energy reduction	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Correct grompp nstexpanded/nstcalcenergy check	commit \| commitdiff \| tree
2018-10-24	Paul Bauer	Update QM gaussian interface	commit \| commitdiff \| tree
2018-10-23	Berk Hess	Add missing constraint term to deltaH	commit \| commitdiff \| tree
2018-10-13	Mark Abraham	Quiet compiler warnings	commit \| commitdiff \| tree
2018-10-13	Viacheslav Bolnykh	Updated name of intemolecular exclusions function	commit \| commitdiff \| tree
2018-10-13	Mark Abraham	Deprecate various functionality in GROMACS 2019	commit \| commitdiff \| tree
2018-10-09	Berk Hess	Fix compiler warning	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
2018-09-30	Berk Hess	Correct update group angle param type	commit \| commitdiff \| tree
2018-09-29	Mark Abraham	Remove NVML support	commit \| commitdiff \| tree
2018-09-29	Szilárd Páll	Fix constraints cycle counting	commit \| commitdiff \| tree
2018-09-29	Berk Hess	Refactoring in calc_verletbuf.cpp	commit \| commitdiff \| tree
2018-09-20	Paul Bauer	Always use mtop constructor	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	Refactor ddbox handling	commit \| commitdiff \| tree
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
2018-09-10	Berk Hess	Fix PME forces with FE without perturbed q/LJ	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
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