Public Git Hosting - gromacs.git/search

2017-01-20	Berk Hess	Only predict shells with velocities	commit \| commitdiff \| tree
2016-12-14	Berk Hess	Add bonded #thread runtime check	commit \| commitdiff \| tree
2016-12-09	Mark Abraham	Fix logic of TRR reading	commit \| commitdiff \| tree
2016-11-23	Berk Hess	Convert energyhistory_t to use std::vector	commit \| commitdiff \| tree
2016-11-23	Berk Hess	Use templating in checkpoint.cpp	commit \| commitdiff \| tree
2016-11-01	Berk Hess	Fix time label print in gmx vanhove	commit \| commitdiff \| tree
2016-10-15	Berk Hess	Move energyhistory_t out of t_state	commit \| commitdiff \| tree
2016-10-13	Teemu Murtola	Use gmx_mtop_t in selections, part 2	commit \| commitdiff \| tree
2016-10-13	Berk Hess	Extend mtop_lookup.h	commit \| commitdiff \| tree
2016-10-12	Mark Abraham	Make regressiontests updater build work for master...	commit \| commitdiff \| tree
2016-10-12	Berk Hess	Fixed exception in usused result	commit \| commitdiff \| tree
2016-10-12	Berk Hess	Refactor NPT energy calculation	commit \| commitdiff \| tree
2016-10-12	Berk Hess	Restructure leap-frog integrators	commit \| commitdiff \| tree
2016-10-11	Berk Hess	Speed up mtop_util atom lookup	commit \| commitdiff \| tree
2016-10-10	Aleksei Iupinov	Fix trivial PME memory leaks	commit \| commitdiff \| tree
2016-10-07	David van der Spoel	Modularize electric field handling	commit \| commitdiff \| tree
2016-10-07	Berk Hess	Changed fr->f_novirsum to PaddedRVecVector	commit \| commitdiff \| tree
2016-09-16	Berk Hess	Merge branch release-2016	commit \| commitdiff \| tree
2016-09-13	Berk Hess	Moved expanded ensemble history to pointer in t_state	commit \| commitdiff \| tree
2016-09-06	Berk Hess	Fix bug with conjugate-gradient and OpenMP	commit \| commitdiff \| tree
2016-09-05	Berk Hess	Re-enable flexible constraints with DD	commit \| commitdiff \| tree
2016-09-04	Berk Hess	Merge branch release-2016	commit \| commitdiff \| tree
2016-09-03	Berk Hess	Clean up PME flags variable use	commit \| commitdiff \| tree
2016-09-02	Berk Hess	Merge branch release-5-1 into release-2016	commit \| commitdiff \| tree
2016-08-24	Berk Hess	Fix Ewald surface+3DC corrections	commit \| commitdiff \| tree
2016-08-24	Berk Hess	Merge branch release-5-1 into release-2016	commit \| commitdiff \| tree
2016-08-23	Berk Hess	Remove variable precision gro writing	commit \| commitdiff \| tree
2016-08-17	Berk Hess	Fixed opening of wall table files	commit \| commitdiff \| tree
2016-08-10	Berk Hess	Fix deadlock with thread-MPI	commit \| commitdiff \| tree
2016-08-09	Berk Hess	Fix twin-cutoff for GPU LJ pot-switch	commit \| commitdiff \| tree
2016-07-05	Berk Hess	Add checks for too much memory in g_nmeig	commit \| commitdiff \| tree
2016-06-20	Berk Hess	Increased tpx_incompatible_version to 30	commit \| commitdiff \| tree
2016-06-14	Berk Hess	Fix OpenCL error with empty domains	commit \| commitdiff \| tree
2016-06-14	Szilárd Páll	Fix CUDA build with multiple compilation units	commit \| commitdiff \| tree
2016-05-09	Erik Lindahl	Improved description for GPU/CPU time ratio	commit \| commitdiff \| tree
2016-04-20	Berk Hess	Fix pull legend with external potential	commit \| commitdiff \| tree
2016-04-14	Berk Hess	Add QMMM checks	commit \| commitdiff \| tree
2016-03-31	Berk Hess	Fix includes in readpull.cpp	commit \| commitdiff \| tree
2016-03-22	Berk Hess	Make gmx vanhove work without PBC	commit \| commitdiff \| tree
2016-03-21	Berk Hess	Moved pull initialization back to mdrunner	commit \| commitdiff \| tree
2016-03-19	Mark Abraham	Fix warning from GCC 6	commit \| commitdiff \| tree
2016-03-09	Berk Hess	Fix Ewald 3DC dipole with Verlet scheme	commit \| commitdiff \| tree
2016-02-19	Mark Abraham	Merge branch release-5-1	commit \| commitdiff \| tree
2016-02-17	Berk Hess	Renamed nbnxn static const ints	commit \| commitdiff \| tree
2016-02-05	Berk Hess	Fix incorrect cmap parsing	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
2016-01-20	Ansgar Esztermann	Add missing initialization in nbnxn_pairlist_t	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
2015-12-11	Berk Hess	Fix bug with pull group weights	commit \| commitdiff \| tree
2015-12-02	Berk Hess	Increase pdb chain ids to 62 in output	commit \| commitdiff \| tree
2015-12-01	Berk Hess	Pull group count for coords stored in tpr	commit \| commitdiff \| tree
2015-11-25	Mark Abraham	Fix logic of dd_print_missing_interactions exit	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
2015-11-11	Berk Hess	Fixed (harmless) fp exception in wallcycle_sum	commit \| commitdiff \| tree
2015-11-09	Berk Hess	Correct LINCS dHdl contribution	commit \| commitdiff \| tree
2015-11-05	Vedran Miletić	Update explanation of replica exchange output	commit \| commitdiff \| tree
2015-11-03	Mark Abraham	Merge branch release-5-1	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
2015-08-12	Berk Hess	Added const qualifiers to core MD routines	commit \| commitdiff \| tree
2015-06-30	Berk Hess	Fix inconsistent OpenMP automation	commit \| commitdiff \| tree
2015-06-26	Alexey Shvetsov	Fix recent compilation issue in pullcode	commit \| commitdiff \| tree
2015-06-22	Berk Hess	Fix g_energy average/RMSD bug	commit \| commitdiff \| tree
2015-05-23	Berk Hess	Removed static from variables in gmx_lapack	commit \| commitdiff \| tree
2015-05-13	Berk Hess	Fixed CUDA error with empty domains	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	Correct -ntmpi auto for intel nehalem and older	commit \| commitdiff \| tree
2015-03-05	Berk Hess	Made DD exclusion processing more efficient	commit \| commitdiff \| tree
2015-02-12	Berk Hess	Re-fixed PME bug with high OpenMP thread count	commit \| commitdiff \| tree
2015-01-21	Berk Hess	Corrected RDTSCP warning text	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
2014-11-24	David van der Spoel	Added warnings for ewald-geometry and surface-epsilon	commit \| commitdiff \| tree
2014-10-07	Berk Hess	Fixes issue with vsiten and Verlet buffers	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
2014-08-25	Berk Hess	Fixed bugs in vsiteN with OpenMP	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
2014-07-28	Christian Wennberg	Fix overflow in LJ-PME nbnxn kernels	commit \| commitdiff \| tree
2014-06-20	Berk Hess	Fixed shells with particle decomposition	commit \| commitdiff \| tree
2014-06-10	Berk Hess	Replaced gmx_hostname_num by gmx_physicalnode_id_hash	commit \| commitdiff \| tree
2014-06-02	Berk Hess	Fixed g_energy Einstein viscosity	commit \| commitdiff \| tree
2014-03-24	Berk Hess	Adds cut-off checks for triclinic domain decomposition	commit \| commitdiff \| tree
2013-12-03	Berk Hess	Removed restriction of one reference pull group	commit \| commitdiff \| tree
2013-11-15	Berk Hess	corrected potential nbnxn SIMD memory issue	commit \| commitdiff \| tree
2013-11-08	Berk Hess	fix nbnxn atom sorting with distant bondeds	commit \| commitdiff \| tree
2013-11-06	Szilard Pall	enable GPU sharing among tMPI ranks	commit \| commitdiff \| tree
2013-10-31	Berk Hess	reorganized GPU detection and selection	commit \| commitdiff \| tree
2013-10-22	Berk Hess	fixed recent bug with CUDA texture objects	commit \| commitdiff \| tree
2013-10-22	Berk Hess	fixed OpenMP threads being pinned to the same cores	commit \| commitdiff \| tree
next

The ultimate molecular dynamics simulation package

RSS Atom