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2019-10-23	Berk Hess	Fix illegal memory access in FE calculations	commit \| commitdiff \| tree
2019-10-09	Berk Hess	Increase spc minimization test tolerance	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
2019-10-09	Berk Hess	Fix random energy and virial with PME on GPU on a PME...	commit \| commitdiff \| tree
2019-10-01	Berk Hess	Always output correct kinetic at last step	commit \| commitdiff \| tree
2019-09-30	Berk Hess	Actually fix gmx wham with angle geometries	commit \| commitdiff \| tree
2019-09-23	Berk Hess	Limit Zen nbnxm kernel choice to Zen 1	commit \| commitdiff \| tree
2019-09-21	Berk Hess	Fix incorrect shift forces for CMAP	commit \| commitdiff \| tree
2019-09-02	Berk Hess	Fix incorrect rvdw on GPU with rvdw<rcoulomb	commit \| commitdiff \| tree
2019-08-26	Berk Hess	Fix grompp constraints=all-angles with constraints	commit \| commitdiff \| tree
2019-08-20	Berk Hess	Fix missing bonded forces with CUDA GPUs and DD	commit \| commitdiff \| tree
2019-08-02	Berk Hess	Made gmx disre work with non-consecutively labeled...	commit \| commitdiff \| tree
2019-07-29	Berk Hess	Fix segmentation fault with cosine pulling	commit \| commitdiff \| tree
2019-06-11	Berk Hess	Allow AWH geometry 'direction' to be periodic	commit \| commitdiff \| tree
2019-06-10	Berk Hess	Fix gmx wham with angle geometries	commit \| commitdiff \| tree
2019-06-05	Berk Hess	Fix reference SIMD memory alignment	commit \| commitdiff \| tree
2019-05-29	Berk Hess	Fix missing intermolecular interactions with DD	commit \| commitdiff \| tree
2019-05-27	Berk Hess	Work around gcc 7 avx512 bug	commit \| commitdiff \| tree
2019-05-23	Berk Hess	Fix SHAKE dH/dlambda contributions	commit \| commitdiff \| tree
2019-05-14	Berk Hess	Correct user guide postion restraint virial	commit \| commitdiff \| tree
2019-05-03	Berk Hess	Removed non-existent AWH mdp option	commit \| commitdiff \| tree
2019-04-16	Berk Hess	Make mdrun -nsteps work again.	commit \| commitdiff \| tree
2019-04-15	Berk Hess	Update 2019 release notes for issue 2845	commit \| commitdiff \| tree
2019-04-15	Berk Hess	Fix pdb-related issues	commit \| commitdiff \| tree
2019-04-15	Berk Hess	Disallow pull geometry direction-periodic with AWH	commit \| commitdiff \| tree
2019-03-11	Berk Hess	Add grompp warning with use of GROMOS FF	commit \| commitdiff \| tree
2019-02-26	Berk Hess	Correct grompp index file error message	commit \| commitdiff \| tree
2019-02-20	Berk Hess	Fix mass Delta H double counting	commit \| commitdiff \| tree
2019-02-20	Berk Hess	Fix incorrect LJ repulsion force switching on GPUs	commit \| commitdiff \| tree
2019-02-15	Berk Hess	Fix mass Delta H double counting	commit \| commitdiff \| tree
2019-02-09	Berk Hess	Disallow rerun with perturbed masses or constraints	commit \| commitdiff \| tree
2019-02-06	Berk Hess	Fix segfault with EM, DD and group scheme	commit \| commitdiff \| tree
2019-02-01	Berk Hess	Fix incorrect LJ repulsion force switching on GPUs	commit \| commitdiff \| tree
2019-01-23	Berk Hess	Fix error with 2D/3D DLB	commit \| commitdiff \| tree
2019-01-09	Berk Hess	Fix gcc-8 release warnings in tng_io	commit \| commitdiff \| tree
2019-01-03	Berk Hess	Fix segmentation fault in DD code	commit \| commitdiff \| tree
2018-12-14	Berk Hess	Fix LINCS triangle constraining with OpenMP	commit \| commitdiff \| tree
2018-12-14	Berk Hess	Fixed nullptr derefence in LINCS error	commit \| commitdiff \| tree
2018-12-14	Berk Hess	Fix LINCS triangle constraining with OpenMP	commit \| commitdiff \| tree
2018-12-12	Berk Hess	Temporary fix for OpenCL PME gather	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Fix update groups with 2D/3D DLB	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Make large PME grids work on GPU	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Document mdrun mdp option modification	commit \| commitdiff \| tree
2018-12-05	Berk Hess	Add update groups to parallelization docs	commit \| commitdiff \| tree
2018-12-05	Berk Hess	Make large PME grids work on GPU	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
2018-11-08	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
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