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

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2013-04-18	Berk Hess	changed mdrun -nsteps to gmx_large_int_t	commit \| commitdiff \| tree
2013-03-27	Berk Hess	removed x86 specifics from nbnxn SIMD kernels	commit \| commitdiff \| tree
2013-03-27	Berk Hess	corrected log file wall time breakdown	commit \| commitdiff \| tree
2013-03-21	Berk Hess	made PME work with a mix of 1 and more threads	commit \| commitdiff \| tree
2013-03-14	Berk Hess	corrected grompp rvdw charge-group radii check	commit \| commitdiff \| tree
2013-02-26	Berk Hess	fixed PME time print with -ntomp_pme != -ntomp	commit \| commitdiff \| tree
2013-02-20	Berk Hess	added mdrun check for Verlet+perturbed atoms	commit \| commitdiff \| tree
2013-02-06	Berk Hess	fixed bug with sd integrator and OpenMP threading	commit \| commitdiff \| tree
2013-02-05	Berk Hess	improved load balancing on the GPU	commit \| commitdiff \| tree
2013-02-04	Berk Hess	fixed segv in init_forcerec with fr->hwinfo=NULL	commit \| commitdiff \| tree
2013-01-17	Berk Hess	improved CUDA kernel performance by pre-loading cj	commit \| commitdiff \| tree
2013-01-16	Carsten Kutzner	Made g_tune_pme work correctly again with thread-MPI...	commit \| commitdiff \| tree
2013-01-11	Berk Hess	made SHAKE work again with particle decompostion	commit \| commitdiff \| tree
2013-01-10	Berk Hess	fixed bug with Verlet + DD + bonded atom communication	commit \| commitdiff \| tree
2013-01-10	Erik Lindahl	Revert default rlist/rvdw/rcoulomb to valid values...	commit \| commitdiff \| tree
2013-01-02	Berk Hess	minor speed-up and code clean-up in nbnxn kernels	commit \| commitdiff \| tree
2012-12-20	Berk Hess	fixed recent bugs in LINCS for derivatives	commit \| commitdiff \| tree
2012-12-18	Berk Hess	renamed gmx_x86_simd_macros.h to gmx_simd_macros.h	commit \| commitdiff \| tree
2012-12-18	Berk Hess	implemented nbnxn AVX-256 2x(N+N) kernels	commit \| commitdiff \| tree
2012-12-11	Berk Hess	reduced PLINCS communication with H-bond constraints	commit \| commitdiff \| tree
2012-12-07	Berk Hess	fixed GPU pair-search with GMX_CPU_ACCELERATION=None	commit \| commitdiff \| tree
2012-12-05	Berk Hess	fixed incorrect virial with virtual sites and OpenMP	commit \| commitdiff \| tree
2012-12-05	Berk Hess	fixed segv in Verlet pair-search with trilinic DD	commit \| commitdiff \| tree
2012-11-30	Berk Hess	fixed issue with -multi and GPUs	commit \| commitdiff \| tree
2012-11-28	Berk Hess	fixed thread pinning with mdrun -multi	commit \| commitdiff \| tree
2012-11-28	Szilard Pall	enable GPU emulation without GPU support	commit \| commitdiff \| tree
2012-11-28	Berk Hess	extended nbnxn x86 SIMD kernel blendv support	commit \| commitdiff \| tree
2012-11-27	Berk Hess	fixed bug in nbnxn OpenMP non-bonded force reduction	commit \| commitdiff \| tree
2012-11-26	Berk Hess	made nbnxn analytical Ewald consistent	commit \| commitdiff \| tree
2012-11-26	Berk Hess	added nbnxn analytical Ewald correction kernels	commit \| commitdiff \| tree
2012-11-15	Berk Hess	fixed incorrect 1-4 energies with OpenMP + energy groups	commit \| commitdiff \| tree
2012-11-14	Berk Hess	fixed nbnxn x86 SIMD non-bonded performance regression	commit \| commitdiff \| tree
2012-11-12	Berk Hess	nbnxn CPU force buffer reduction now uses SIMD	commit \| commitdiff \| tree
2012-11-05	Berk Hess	updated several things related with OpenMP thread count	commit \| commitdiff \| tree
2012-10-26	Berk Hess	fixed incorrect PME load balancing limitation	commit \| commitdiff \| tree
2012-10-26	Berk Hess	set the default for nstdhdl to 100	commit \| commitdiff \| tree
2012-10-26	Berk Hess	fixed incorrect group energies with nbnxn CPU kernels	commit \| commitdiff \| tree
2012-10-22	Roland Schulz	Fix clang 3.2 unintialized variable warnings	commit \| commitdiff \| tree
2012-10-18	Berk Hess	renamed constraint variables rmdr to vir_r_m_dr	commit \| commitdiff \| tree
2012-10-17	Berk Hess	renamed pme_switch... to pme_loadbal...	commit \| commitdiff \| tree
2012-10-16	Berk Hess	made pair-search with GPU 20% faster	commit \| commitdiff \| tree
2012-10-08	Berk Hess	made non-bonded potential shifts mdp options	commit \| commitdiff \| tree
2012-10-03	Berk Hess	improved the energy conservation with SETTLE	commit \| commitdiff \| tree
2012-09-13	Berk Hess	fixed recent bug with grompp check for P-R P-coupling	commit \| commitdiff \| tree
2012-08-29	Berk Hess	bug fix for pme.c MPI_COMM_NULL fix dcf8b67e	commit \| commitdiff \| tree
2012-08-09	Berk Hess	fixed trjconv not writing velocities with cpt input	commit \| commitdiff \| tree
2012-08-06	Berk Hess	fixed incorrect TPI results with dynamic box	commit \| commitdiff \| tree
2012-07-18	Berk Hess	fixed DD charge group displacement error check	commit \| commitdiff \| tree
2012-06-25	Berk Hess	fixed segv/hang with EM and foreign lambda values	commit \| commitdiff \| tree
2012-06-25	Berk Hess	added check for log fp!=NULL when disabling acceleration	commit \| commitdiff \| tree
2012-05-24	Berk Hess	now mdrun always initializes MPI	commit \| commitdiff \| tree
2012-05-21	Berk Hess	grompp now retains the order of bonds converted to...	commit \| commitdiff \| tree
2012-05-21	Berk Hess	re-introduced fix for real/double issue in gmx_density	commit \| commitdiff \| tree
2012-05-08	Berk Hess	fixed mdrun -cpi SD and pcoupl initialization	commit \| commitdiff \| tree
2012-04-27	Berk Hess	fixed segv in TPI with PME, fixes #927	commit \| commitdiff \| tree
2012-04-27	Berk Hess	changed PME MPI_Comm comparisions to MPI_COMM_NULL...	commit \| commitdiff \| tree
2012-04-27	Berk Hess	changed number of iatoms for F_SETTLE from 1 to 3	commit \| commitdiff \| tree
2012-04-26	Berk Hess	added support for graphs not starting at 0	commit \| commitdiff \| tree
2012-04-26	Berk Hess	Merge release-4-5-patches into release-4-6	commit \| commitdiff \| tree
2012-04-26	Berk Hess	fixed the reported temperature with Brownian dynamics	commit \| commitdiff \| tree
2012-04-26	Berk Hess	fixed dispersion correction with parallel EM	commit \| commitdiff \| tree
2012-04-25	Berk Hess	replaced PPPM by P3M-AD: a few lines in pme.c	commit \| commitdiff \| tree
2012-04-25	Berk Hess	fixed initial COM motion removal with multiple groups	commit \| commitdiff \| tree
2012-04-18	Berk Hess	fixed segfault in graph code with coordinate subsets	commit \| commitdiff \| tree
2012-04-18	Berk Hess	allow -append to overrule unsupported file locking	commit \| commitdiff \| tree
2012-04-17	Berk Hess	changed mdrun file locking not supported error to a...	commit \| commitdiff \| tree
2012-04-16	Berk Hess	changed default for nstxout, nstvout and nstlog	commit \| commitdiff \| tree
2012-04-16	Berk Hess	checkpoint files now contain a double precision flag	commit \| commitdiff \| tree
2012-03-27	Berk Hess	added correction for PME virial with non-linear virtual...	commit \| commitdiff \| tree
2012-03-23	Berk Hess	fixed g_bar xvg reading issue	commit \| commitdiff \| tree
2012-03-17	Berk Hess	fixed increasing memory usage with SHAKE and DD	commit \| commitdiff \| tree
2012-03-13	Berk Hess	mdrun -npme without PME or with PD now generates a...	commit \| commitdiff \| tree
2012-03-05	Berk Hess	fixed g_anaeig incorrect multiple extremes, fixes #870	commit \| commitdiff \| tree
2012-03-05	Berk Hess	added check for mass-weighting with g_anaeig -entropy...	commit \| commitdiff \| tree
2012-03-05	Berk Hess	removed initial temperature with OpenMM, fixes #757	commit \| commitdiff \| tree
2012-02-28	Berk Hess	fixed array index out of bounds in EM force trr storage	commit \| commitdiff \| tree
2012-02-26	Berk Hess	use separate PME nodes with #nodes>18	commit \| commitdiff \| tree
2012-02-23	Berk Hess	added tpx file tag string	commit \| commitdiff \| tree
2012-02-20	Berk Hess	changed default epsilon-rf value to 0	commit \| commitdiff \| tree
2012-02-10	Berk Hess	fixed gmxcheck segv with tpr files without AdResS	commit \| commitdiff \| tree
2012-02-06	Berk Hess	Fixed bug with COM motion removal on part of the system	commit \| commitdiff \| tree
2012-02-02	Berk Hess	Improved the accuracy of the sd1 integrator	commit \| commitdiff \| tree
2011-11-27	Berk Hess	fixed pull constraint periodicity consistency check...	commit \| commitdiff \| tree
2011-11-15	Berk Hess	fixed dd load print frequency with nsteps=-1, fixes...	commit \| commitdiff \| tree
2011-10-13	Berk Hess	fixed pull constraining doing nothing, fixes #825	commit \| commitdiff \| tree
2011-10-06	Berk Hess	fixed segv in parallel replica exchange	commit \| commitdiff \| tree
2011-09-19	Berk Hess	added grompp check for posres+pcoupl+refcoord_scaling=no	commit \| commitdiff \| tree
2011-09-15	Berk Hess	mdrun -multi -cpi now checks if simulations parts are...	commit \| commitdiff \| tree
2011-09-13	Berk Hess	fixed grompp issue with decoupling and virtual sites	commit \| commitdiff \| tree
2011-09-05	Berk Hess	made allocation for LINCS with particle decomposition...	commit \| commitdiff \| tree
2011-08-29	Berk Hess	fixed incorrect pV term in the energy file	commit \| commitdiff \| tree
2011-08-22	Berk Hess	fixed operation on closed file structure in gmx_rmsdist...	commit \| commitdiff \| tree
2011-08-22	Berk Hess	fixed possible infinite loop when reading atom types...	commit \| commitdiff \| tree
2011-08-15	Berk Hess	fixed incorrect pointer assignment in g_protonate	commit \| commitdiff \| tree
2011-08-12	Berk Hess	implemented full exclusion support for the charge-group...	commit \| commitdiff \| tree
2011-08-10	Berk Hess	removed npmenodes mismatch warning in read_checkpoint...	commit \| commitdiff \| tree
2011-08-10	Berk Hess	removed fatal_error for prime number of nodes when...	commit \| commitdiff \| tree
2011-08-02	Berk Hess	made trjconv -novel work again, fixes #722	commit \| commitdiff \| tree
2011-07-13	Berk Hess	fixed div by 0 in compute_io, fixes #778	commit \| commitdiff \| tree
2011-06-23	Berk Hess	tpbconv can now read cpt files, fixes #741	commit \| commitdiff \| tree
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