BioD PNPI Git Repos - alexxy/gromacs.git/search

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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
2014-11-12	Berk Hess	Corrected parameter for sorting on search grid	commit \| commitdiff \| tree
2014-11-12	Berk Hess	Fix DD bonded interaction range print	commit \| commitdiff \| tree
2014-10-20	Berk Hess	Removed f_novirsum reduction in Verlet scheme	commit \| commitdiff \| tree
2014-10-07	Berk Hess	Fixes issue with vsiten and Verlet buffers	commit \| commitdiff \| tree
2014-09-30	Berk Hess	Avoid DLB with overloaded PME ranks	commit \| commitdiff \| tree
2014-09-30	Berk Hess	Added GPU local wait to load balancing	commit \| commitdiff \| tree
2014-09-29	Berk Hess	Domain decomposition now checks the rlist buffer	commit \| commitdiff \| tree
2014-09-29	Berk Hess	SIMD acceleration for RB dihedrals	commit \| commitdiff \| tree
2014-09-29	Berk Hess	Avoid PME tuning decreasing rcoulomb	commit \| commitdiff \| tree
2014-09-29	Berk Hess	Fix calc_grid avoiding PME grid factor 84	commit \| commitdiff \| tree
2014-09-09	Berk Hess	Fixed DD state collection issue	commit \| commitdiff \| tree
2014-09-08	Berk Hess	Check for implicit solvent + Verlet scheme	commit \| commitdiff \| tree
2014-08-28	Berk Hess	Fixed two PME issues with MPI+OpenMP	commit \| commitdiff \| tree
2014-08-25	Berk Hess	Fixed bugs in vsiteN with OpenMP	commit \| commitdiff \| tree
2014-08-24	Berk Hess	Initialize unused velocity constraint components	commit \| commitdiff \| tree
2014-08-17	Berk Hess	Halved the cost of the pull communication	commit \| commitdiff \| tree
2014-08-14	Berk Hess	Corrected SIMD math overflow documentation	commit \| commitdiff \| tree
2014-08-10	Berk Hess	Added checks for TPI + Verlet scheme	commit \| commitdiff \| tree
2014-08-05	Berk Hess	Fix hang with LJ-PME and empty domains	commit \| commitdiff \| tree
2014-08-02	Berk Hess	Fixed PME bug with high OpenMP thread count	commit \| commitdiff \| tree
2014-07-31	Berk Hess	Avoid division by 0 in nbnxn_search	commit \| commitdiff \| tree
2014-06-29	Berk Hess	Take LJ-PME into account for table spacing	commit \| commitdiff \| tree
2014-06-29	Berk Hess	Updated LJ-PME documentation	commit \| commitdiff \| tree
2014-06-24	Berk Hess	Fixed the sign of mass perturbed contribution	commit \| commitdiff \| tree
2014-06-20	Berk Hess	Fix g_mindist with pbc=XY	commit \| commitdiff \| tree
2014-06-20	Berk Hess	Fixed shells with particle decomposition	commit \| commitdiff \| tree
2014-06-18	Berk Hess	Fixed sign error in posres dvdl	commit \| commitdiff \| tree
2014-06-17	Berk Hess	Updated mdrun -npme documentation	commit \| commitdiff \| tree
2014-06-17	Berk Hess	Removed rounding issue in nbnxn Ewald table	commit \| commitdiff \| tree
2014-06-14	Berk Hess	Fixed PME bug with #OpenMP-threads a large prime	commit \| commitdiff \| tree
2014-06-13	Berk Hess	Changed appending file name error message	commit \| commitdiff \| tree
2014-06-13	Berk Hess	Made shells work with the Verlet scheme	commit \| commitdiff \| tree
2014-06-12	Berk Hess	Fixed perturbed wall interactions	commit \| commitdiff \| tree
2014-06-12	Berk Hess	Made gmxcheck -rmsd work again with forces	commit \| commitdiff \| tree
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