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2016-06-22	Berk Hess	Remove OpenMP overhead at high parallelization	commit \| commitdiff \| tree
2016-06-22	Berk Hess	Correct GPU pair estimate for list splitting	commit \| commitdiff \| tree
2016-06-21	Berk Hess	Fix bug with fbposres+MPI+OpenMP	commit \| commitdiff \| tree
2016-06-20	Berk Hess	Increased tpx_incompatible_version to 30	commit \| commitdiff \| tree
2016-06-19	Berk Hess	Remove warnings on checkpoint mismatch	commit \| commitdiff \| tree
2016-06-17	Berk Hess	Remove std::thread::hardware_concurrency()	commit \| commitdiff \| tree
2016-06-14	Berk Hess	Fix OpenCL error with empty domains	commit \| commitdiff \| tree
2016-06-13	Berk Hess	Handle constraint errors with EM	commit \| commitdiff \| tree
2016-06-07	Berk Hess	Fix data race in hwinfo with thread-MPI	commit \| commitdiff \| tree
2016-06-03	Berk Hess	Handle partially frozen and constrained atoms	commit \| commitdiff \| tree
2016-05-31	Berk Hess	Reposition nbnxn filler particles	commit \| commitdiff \| tree
2016-05-31	Berk Hess	Avoid numerical overflow with overlapping atoms	commit \| commitdiff \| tree
2016-05-31	Berk Hess	Add check for finite energies	commit \| commitdiff \| tree
2016-05-30	Berk Hess	Add grompp check for unbound atoms	commit \| commitdiff \| tree
2016-05-23	Berk Hess	Fix bug in v-rescale thermostat & replica exchange	commit \| commitdiff \| tree
2016-05-10	Berk Hess	Optimized the vsite threading	commit \| commitdiff \| tree
2016-05-10	Berk Hess	Fix CUDA shmem bug	commit \| commitdiff \| tree
2016-05-10	Berk Hess	Support cmap with QMMM	commit \| commitdiff \| tree
2016-05-08	Berk Hess	Update mdrun termination info	commit \| commitdiff \| tree
2016-05-06	Berk Hess	OpenMP parallelization for pull	commit \| commitdiff \| tree
2016-04-20	Berk Hess	Fix pull legend with external potential	commit \| commitdiff \| tree
2016-04-19	Berk Hess	Allow rcoulomb>rvdw with PME	commit \| commitdiff \| tree
2016-04-19	Berk Hess	Broadcast pull external potential provider string	commit \| commitdiff \| tree
2016-04-19	Berk Hess	Fix gmx hbond group overlap check	commit \| commitdiff \| tree
2016-04-14	Berk Hess	Add QMMM checks	commit \| commitdiff \| tree
2016-04-03	Berk Hess	Correct nrdf for 1D/2D systems	commit \| commitdiff \| tree
2016-03-31	Berk Hess	Fix includes in readpull.cpp	commit \| commitdiff \| tree
2016-03-31	Berk Hess	Add option for external pull potential	commit \| commitdiff \| tree
2016-03-30	Berk Hess	Correct mdrun tMPI (non-)parallel error message	commit \| commitdiff \| tree
2016-03-26	Berk Hess	Add real/SIMD template for LJ-14 pairs	commit \| commitdiff \| tree
2016-03-22	Berk Hess	Avoid assertion failure in pme_loadbal_do	commit \| commitdiff \| tree
2016-03-22	Berk Hess	Make gmx vanhove work without PBC	commit \| commitdiff \| tree
2016-03-22	Berk Hess	LJ combination rule kernels for CUDA	commit \| commitdiff \| tree
2016-03-21	Berk Hess	Moved pull initialization back to mdrunner	commit \| commitdiff \| tree
2016-03-18	Berk Hess	Fix non-normalization of FFT autocorr	commit \| commitdiff \| tree
2016-03-14	Berk Hess	Remove restriction on dihdraltypes order	commit \| commitdiff \| tree
2016-03-12	Berk Hess	Split off Fermi kernel from CUDA kernel	commit \| commitdiff \| tree
2016-03-09	Berk Hess	Fix Ewald 3DC dipole with Verlet scheme	commit \| commitdiff \| tree
2016-03-04	Berk Hess	Converted csettle() to use real/SimdReal template	commit \| commitdiff \| tree
2016-03-03	Berk Hess	Use SIMD transpose scatter in bondeds	commit \| commitdiff \| tree
2016-03-03	Berk Hess	Use rvec4 for listed force buffer	commit \| commitdiff \| tree
2016-02-27	Berk Hess	Remove epsfac from GPU kernel inner-loops	commit \| commitdiff \| tree
2016-02-27	Berk Hess	Minor code reordering in GPU kernels	commit \| commitdiff \| tree
2016-02-26	Berk Hess	Fix compilation with Simd4Float, without Simd4Double	commit \| commitdiff \| tree
2016-02-19	Berk Hess	Fix excessive list splitting	commit \| commitdiff \| tree
2016-02-17	Berk Hess	Renamed nbnxn static const ints	commit \| commitdiff \| tree
2016-02-11	Berk Hess	Add SIMD version of pbc_dx_aiuc	commit \| commitdiff \| tree
2016-02-09	Berk Hess	Replaced nbnxn search+grid simd macros	commit \| commitdiff \| tree
2016-02-07	Berk Hess	Fix incorrect cmap parsing	commit \| commitdiff \| tree
2016-02-05	Berk Hess	Fix incorrect cmap parsing	commit \| commitdiff \| tree
2016-02-03	Berk Hess	Replaced literals in nbnxn lists by ints	commit \| commitdiff \| tree
2016-02-03	Berk Hess	Fix mdrun removing Verlet buffer with EM	commit \| commitdiff \| tree
2016-02-03	Berk Hess	Fix SETTLE error handling	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Added documentation for pme grid indexing	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Fix TPI ignoring PME mesh contributions.	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Update -ntomp_pme -npme check	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Add check for double perturbation	commit \| commitdiff \| tree
2016-01-29	Berk Hess	Fix LINCS triangle constraint thread issue	commit \| commitdiff \| tree
2016-01-28	Berk Hess	Update pair-list buffer manual	commit \| commitdiff \| tree
2016-01-24	Berk Hess	Fix exact continuation from non-energy steps	commit \| commitdiff \| tree
2016-01-24	Berk Hess	Fix energy file continuation with md-vv	commit \| commitdiff \| tree
2016-01-24	Berk Hess	Fix energy average with continuation	commit \| commitdiff \| tree
2016-01-08	Berk Hess	Fix PME load balancing skipping a setup	commit \| commitdiff \| tree
2015-12-29	Berk Hess	Correct vector check of gmx check	commit \| commitdiff \| tree
2015-12-27	Berk Hess	Reorganized domdec initialization	commit \| commitdiff \| tree
2015-12-20	Berk Hess	Merge release-5-1 into master	commit \| commitdiff \| tree
2015-12-19	Berk Hess	Bring performance estimation up to date	commit \| commitdiff \| tree
2015-12-17	Berk Hess	Removed topology pointers from DD struct	commit \| commitdiff \| tree
2015-12-16	Berk Hess	Add one element to state rvec arrays	commit \| commitdiff \| tree
2015-12-12	Berk Hess	Removed unused mdrun option -dn	commit \| commitdiff \| tree
2015-12-11	Berk Hess	Fix bug with pull group weights	commit \| commitdiff \| tree
2015-12-07	Berk Hess	Moved pull params to mdtypes/pull-params.h	commit \| commitdiff \| tree
2015-12-02	Berk Hess	Increase pdb chain ids to 62 in output	commit \| commitdiff \| tree
2015-12-02	Berk Hess	Refactored set_pbc_dd	commit \| commitdiff \| tree
2015-12-02	Berk Hess	Made t_inputrec const in PME load balancing	commit \| commitdiff \| tree
2015-12-01	Berk Hess	Pull group count for coords stored in tpr	commit \| commitdiff \| tree
2015-11-19	Berk Hess	Removed mdrun fatal_error with P3M-AD	commit \| commitdiff \| tree
2015-11-18	Berk Hess	Removed Reaction-Field-nec	commit \| commitdiff \| tree
2015-11-14	Berk Hess	Optimized the bonded thread force reduction	commit \| commitdiff \| tree
2015-11-11	Berk Hess	Fixed (harmless) fp exception in wallcycle_sum	commit \| commitdiff \| tree
2015-11-09	Berk Hess	Correct LINCS dHdl contribution	commit \| commitdiff \| tree
2015-11-03	Berk Hess	Fix no wallcycle support	commit \| commitdiff \| tree
2015-11-03	Berk Hess	Removed nbnxn kernel blendv optimization	commit \| commitdiff \| tree
2015-11-02	Berk Hess	Fix intermolecular interactions with small mols	commit \| commitdiff \| tree
2015-10-15	Berk Hess	Fixed nbnxn_4xN performance regression	commit \| commitdiff \| tree
2015-10-07	Berk Hess	Fix bugs with intermol interactions and DD	commit \| commitdiff \| tree
2015-10-01	Berk Hess	Removed CUDA polling wait	commit \| commitdiff \| tree
2015-09-27	Berk Hess	Move gmx_domdec_comm_t definition	commit \| commitdiff \| tree
2015-09-22	Berk Hess	Removed useless multiple shifts in pbc.cpp	commit \| commitdiff \| tree
2015-09-16	Berk Hess	Split nbnxn_grid.c off from nbnxn_search.c	commit \| commitdiff \| tree
2015-09-15	Berk Hess	Detect incorrect cycle counting	commit \| commitdiff \| tree
2015-08-25	Berk Hess	Simplify changing the tpx_version	commit \| commitdiff \| tree
2015-08-14	Berk Hess	Make mdrun -nt work again	commit \| commitdiff \| tree
2015-08-13	Berk Hess	Added set_pull_coord_reference_value	commit \| commitdiff \| tree
2015-08-12	Berk Hess	Added const qualifiers to core MD routines	commit \| commitdiff \| tree
2015-07-06	Berk Hess	Fix too small GPU pair count estimates	commit \| commitdiff \| tree
2015-07-06	Berk Hess	Fix bug in GPU list balancing	commit \| commitdiff \| tree
2015-07-05	Berk Hess	Fix DD DLB state issue	commit \| commitdiff \| tree
2015-07-05	Berk Hess	Fix bug in GPU list balancing	commit \| commitdiff \| tree
2015-07-04	Berk Hess	Obey OpenMP thread count limit with tMPI	commit \| commitdiff \| tree
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