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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
2015-11-18	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
2015-07-04	Berk Hess	Fix two PME DLB trigger issues	commit \| commitdiff \| tree
2015-07-03	Berk Hess	Correct grompp pull warning message	commit \| commitdiff \| tree
2015-06-30	Berk Hess	Fix inconsistent OpenMP automation	commit \| commitdiff \| tree
2015-06-30	Berk Hess	enabled 1 PP + 1 PME node	commit \| commitdiff \| tree
2015-06-30	Berk Hess	Add checks for inefficient resource usage	commit \| commitdiff \| tree
2015-06-29	Berk Hess	Improve DLB+PME tuning with GPUs	commit \| commitdiff \| tree
2015-06-27	Berk Hess	Improve pair search thread load balance	commit \| commitdiff \| tree
2015-06-27	Berk Hess	Improved the intra-GPU load balancing	commit \| commitdiff \| tree
2015-06-27	Berk Hess	Reduce the use of nbnxn_consts.h	commit \| commitdiff \| tree
2015-06-27	Berk Hess	Corrected nstcalclr/nstfep/nst_repl_ex checks	commit \| commitdiff \| tree
2015-06-26	Berk Hess	Fixed Verlet buffer issue with 2-wide SIMD	commit \| commitdiff \| tree
2015-06-25	Berk Hess	Intermolecular bonded interaction support added	commit \| commitdiff \| tree
2015-06-25	Berk Hess	Reenabled SIMD kernels without cut-offs	commit \| commitdiff \| tree
2015-06-24	Berk Hess	GPU Ewald table kernel now uses CPU spacing	commit \| commitdiff \| tree
2015-06-24	Berk Hess	Avoid GPU selection with GPU emulation	commit \| commitdiff \| tree
2015-06-24	Berk Hess	Minor reformatting of SIMD mismatch message	commit \| commitdiff \| tree
2015-06-24	Berk Hess	Add sugar to print empty line in printBinaryInformation	commit \| commitdiff \| tree
2015-06-22	Berk Hess	Fix g_energy average/RMSD bug	commit \| commitdiff \| tree
2015-06-22	Berk Hess	Update launch configuration for physical nodes	commit \| commitdiff \| tree
2015-06-22	Berk Hess	Avoid fp exceptions in pair search debug	commit \| commitdiff \| tree
2015-06-22	Berk Hess	Replaced hardware threads by logical cores in output	commit \| commitdiff \| tree
2015-06-18	Berk Hess	Reduced the cost of the pull communication	commit \| commitdiff \| tree
2015-06-17	Berk Hess	Refactored pull data structures	commit \| commitdiff \| tree
2015-06-16	Berk Hess	Added missing DD cycle counting	commit \| commitdiff \| tree
2015-06-16	Berk Hess	Automated the -gpu_id option	commit \| commitdiff \| tree
2015-06-14	Berk Hess	Refactored mdrun resource division	commit \| commitdiff \| tree
2015-06-13	Berk Hess	Hardware reporting now covers all nodes	commit \| commitdiff \| tree
2015-06-05	Berk Hess	Don't use PME ranks with GPUs and -npme=-1	commit \| commitdiff \| tree
2015-05-27	Berk Hess	Refactoring of PME load balancing	commit \| commitdiff \| tree
2015-05-23	Berk Hess	Removed static from variables in gmx_lapack	commit \| commitdiff \| tree
2015-05-16	Berk Hess	LINCS thread tasks can now be independent	commit \| commitdiff \| tree
2015-05-13	Berk Hess	Fixed CUDA error with empty domains	commit \| commitdiff \| tree
2015-05-13	Berk Hess	Fix segv in g_covar	commit \| commitdiff \| tree
2015-05-11	Berk Hess	Changed FFTW warning from AVX to no SSE	commit \| commitdiff \| tree
2015-05-07	Berk Hess	Removed non-ff atomtypes from oplsaa and charmm27	commit \| commitdiff \| tree
2015-05-04	Berk Hess	Fixed GPU non-local F copy local conditional	commit \| commitdiff \| tree
2015-04-28	Berk Hess	Re-enabled FMA for AVX-128-FMA	commit \| commitdiff \| tree
2015-04-22	Berk Hess	Merge branch 'release-5-0'	commit \| commitdiff \| tree
2015-04-17	Berk Hess	Add value_ref and value to pull_coord_t	commit \| commitdiff \| tree
2015-04-17	Berk Hess	Correct -ntmpi auto for intel nehalem and older	commit \| commitdiff \| tree
2015-04-08	Berk Hess	Added pull geometry direction-relative	commit \| commitdiff \| tree
2015-04-01	Berk Hess	Corrected force-switch manual section	commit \| commitdiff \| tree
2015-03-19	Berk Hess	Removed reduction of dH/dl without FE	commit \| commitdiff \| tree
2015-03-12	Berk Hess	Fixed mdrun fp exception with -debug	commit \| commitdiff \| tree
2015-03-11	Berk Hess	Added update x copy-back to update timer	commit \| commitdiff \| tree
2015-03-11	Berk Hess	Reduced cost of Berendsen pressure coupling	commit \| commitdiff \| tree
2015-03-06	Berk Hess	Improve threading of bondeds	commit \| commitdiff \| tree
2015-03-05	Berk Hess	Made DD exclusion processing more efficient	commit \| commitdiff \| tree
2015-03-05	Berk Hess	SIMD acceleration for LINCS	commit \| commitdiff \| tree
2015-03-04	Berk Hess	Allow pull groups of 1 atom with mass 0	commit \| commitdiff \| tree
2015-03-04	Berk Hess	COM pulling options per coord, improved cylinder	commit \| commitdiff \| tree
2015-03-03	Berk Hess	Fix div by zero in PP/PME ratio	commit \| commitdiff \| tree
2015-03-02	Berk Hess	Added parentheses for casts in SIMD macros	commit \| commitdiff \| tree
2015-02-24	Berk Hess	Fixed parallel distribution and thread count reporting	commit \| commitdiff \| tree
2015-02-12	Berk Hess	Re-fixed PME bug with high OpenMP thread count	commit \| commitdiff \| tree
2015-02-06	Berk Hess	Re-enabled SIMD for angles and dihedrals	commit \| commitdiff \| tree
2015-02-04	Berk Hess	Correct CUDA kernel energy flag	commit \| commitdiff \| tree
2015-01-21	Berk Hess	Corrected RDTSCP warning text	commit \| commitdiff \| tree
2015-01-15	Berk Hess	Fix allocation issue with VV integrator	commit \| commitdiff \| tree
2014-12-22	Berk Hess	Fixed pbc=xy + 2 walls + Verlet scheme	commit \| commitdiff \| tree
2014-12-22	Berk Hess	Fix bug FE + GPU + 2/3D domain decomposition	commit \| commitdiff \| tree
2014-12-11	Berk Hess	Added grompp error for pulling to negative distance	commit \| commitdiff \| tree
2014-12-09	Berk Hess	Fix recent bug with trilinic 1D DD	commit \| commitdiff \| tree
2014-12-08	Berk Hess	Fixed pull coord init with rate!=0, t_start!=0	commit \| commitdiff \| tree
2014-12-08	Berk Hess	Added PBC note to comm-mode=angular warning	commit \| commitdiff \| tree
2014-12-05	Berk Hess	Make domdec a proper module	commit \| commitdiff \| tree
2014-12-05	Berk Hess	Clarified grompp pull error messages	commit \| commitdiff \| tree
2014-12-05	Berk Hess	Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV	commit \| commitdiff \| tree
2014-12-01	Berk Hess	Added warning for unnecessary soft-core	commit \| commitdiff \| tree
2014-11-26	Berk Hess	Fixed triclinic 1xNx1 domain decomposition	commit \| commitdiff \| tree
2014-11-25	Berk Hess	Fixed twin-range + freeze + constraints	commit \| commitdiff \| tree
2014-11-24	Berk Hess	Avoid NaN in rlist buffer calculation	commit \| commitdiff \| tree
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