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

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2014-06-29	David van der Spoel	Fixes #1532, SEGV in g_current.	commit \| commitdiff \| tree
2014-06-24	David van der Spoel	Added check in grompp for shells and inputrec issues.	commit \| commitdiff \| tree
2014-06-24	Rossen Apostolov	Extend version checking/warnings for checkpoint continuation	commit \| commitdiff \| tree
2014-06-23	Rossen Apostolov	Added tip5p to the list of watermodels in some FF.	commit \| commitdiff \| tree
2014-06-20	Berk Hess	Fix g_mindist with pbc=XY	commit \| commitdiff \| tree
2014-06-20	Rossen Apostolov	Fixed typo in oplsaa ASPH charges.	commit \| commitdiff \| tree
2014-06-19	Roland Schulz	Fix ref error in constraint pull code	commit \| commitdiff \| tree
2014-06-18	Erik Lindahl	Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...	commit \| commitdiff \| tree
2014-06-18	Berk Hess	Fixed sign error in posres dvdl	commit \| commitdiff \| tree
2014-06-17	Carlo Camilloni	Fix a Replica Exchange output problem	commit \| commitdiff \| tree
2014-06-17	Roland Schulz	Fix that skipping fails if target is 2nd frame	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
2014-06-14	Erik Lindahl	Make sure figure legends are adapted to xmgr/xmgrace	commit \| commitdiff \| tree
2014-06-13	Berk Hess	Changed appending file name error message	commit \| commitdiff \| tree
2014-06-13	David van der Spoel	Fix memory-usage error in g_chi	commit \| commitdiff \| tree
2014-06-13	Erik Lindahl	Force g_bond to use structure file	commit \| commitdiff \| tree
2014-06-12	Erik Lindahl	Added dummy mass for charmm TYR aromatic vsites	commit \| commitdiff \| tree
2014-06-12	Berk Hess	Fixed perturbed wall interactions	commit \| commitdiff \| tree
2014-06-11	Rossen Apostolov	Mapped HIS1 to HSD in charmm27.	commit \| commitdiff \| tree
2014-06-11	Erik Lindahl	Avoid writing xvgr formatting with -xvg none	commit \| commitdiff \| tree
2014-06-10	Erik Lindahl	Process negative sigma correctly with combrule 2 or 3	commit \| commitdiff \| tree
2014-06-09	Rossen Apostolov	Issue a warning for using gmx_rms -prev with large...	commit \| commitdiff \| tree
2014-06-09	Rossen Apostolov	Fixed typo in description of conversion factors.	commit \| commitdiff \| tree
2014-06-05	Berk Hess	Fix constraint virial with multiple time stepping	commit \| commitdiff \| tree
2014-06-04	Rossen Apostolov	Updated C-/N-terminal partial charges in Amber03.ff.	commit \| commitdiff \| tree
2014-05-22	Rossen Apostolov	Normal modes don't work currently with virtual sites...	commit \| commitdiff \| tree
2014-05-22	Mark Abraham	Add fatal errors for VV and twin-range MTS	commit \| commitdiff \| tree
2014-05-20	Justin Lemkul	Improvements to the g_lie help description.	commit \| commitdiff \| tree
2014-05-20	Rossen Apostolov	Added a note about using direction-periodic pulling.	commit \| commitdiff \| tree
2014-05-20	Rossen Apostolov	Added a note about unsupported Verlet cutoff + Buckingham.	commit \| commitdiff \| tree
2014-05-09	Alexey Shvetsov	Fix clang 3.5 warnings regarding abs	commit \| commitdiff \| tree
2014-04-29	Berk Hess	Removed truncation of nrdf in v-rescale thermostat	commit \| commitdiff \| tree
2014-04-21	Michael Shirts	Issue warnings for potential switch w/o defining switch...	commit \| commitdiff \| tree
2014-04-07	Mark Abraham	Fix invalid dereference in g_tune_pme	commit \| commitdiff \| tree
2014-04-07	Erik Lindahl	Make sure water optimization is disabled for esoteric...	commit \| commitdiff \| tree
2014-03-23	Berk Hess	Fixed bug in parallel v/f constraining	commit \| commitdiff \| tree
2014-03-14	Carsten Kutzner	Avoid cross product with zero vector in rotational...	commit \| commitdiff \| tree
2014-03-02	Teemu Murtola	Fix incorrect grid cell size in g_sas -nopbc	commit \| commitdiff \| tree
2014-03-01	Mark Abraham	Add fatal error for Andersen+constraints+DD	commit \| commitdiff \| tree
2014-02-24	Mark Abraham	Permit warning-free use of Andersen thermostat	commit \| commitdiff \| tree
2014-02-20	Christoph Junghans	added gmx_is_{single,double}_precision	commit \| commitdiff \| tree
2014-02-20	Roland Schulz	Fix aligned store to unaligned memory	commit \| commitdiff \| tree
2014-02-20	Mark Abraham	avoid mdrun crash when rdtscp is not supported	commit \| commitdiff \| tree
2014-02-08	Mark Abraham	Issue fatal errors rather than use broken shell code	commit \| commitdiff \| tree
2014-01-28	Christoph Junghans	cmake: added FFTW_URL to allow easy offline build	commit \| commitdiff \| tree
2014-01-28	Mark Abraham	Unify logic for timing counts	commit \| commitdiff \| tree
2014-01-28	Szilárd Páll	clarified OpenMP-related things in mdrun help/man	commit \| commitdiff \| tree
2014-01-09	David van der Spoel	Fixed precision in thermal expansion coefficient calc.	commit \| commitdiff \| tree
2013-12-26	Carsten Kutzner	Pass on default value of radstep in make_edi	commit \| commitdiff \| tree
2013-12-25	Carsten Kutzner	Essential dynamics: move bNeedDoEdsam evaluation to...	commit \| commitdiff \| tree
2013-12-23	Carsten Kutzner	Fixed essential dynamics (ED) continuation from .cpt...	commit \| commitdiff \| tree
2013-12-19	Mark Abraham	Fix non-critical typo in #ifdef GMX_OMPEN_MP	commit \| commitdiff \| tree
2013-11-19	Szilárd Páll	Fix DD load balancing bug with GPU sharing	commit \| commitdiff \| tree
2013-11-13	Mark Abraham	Fix minor things before release	commit \| commitdiff \| tree
2013-11-13	Szilard Pall	Clarified GPU selection output and mdrun help	commit \| commitdiff \| tree
2013-11-07	Berk Hess	corrected dynamic load balancing when sharing GPUs	commit \| commitdiff \| tree
2013-11-05	Berk Hess	GPU detection is done once per physical node	commit \| commitdiff \| tree
2013-11-05	Berk Hess	removed (harmless) left-over in nbnxn SIMD kernels	commit \| commitdiff \| tree
2013-10-31	Mark Abraham	Rename GMX_IS_* to GMX_TARGET_*	commit \| commitdiff \| tree
2013-10-29	Berk Hess	corrected volume with serial NPT replica exchange	commit \| commitdiff \| tree
2013-10-28	Berk Hess	improved the nbnxn buffer size estimate with GPUs	commit \| commitdiff \| tree
2013-10-18	Mark Abraham	BlueGene/Q Verlet cut-off scheme kernels	commit \| commitdiff \| tree
2013-10-18	Mark Abraham	Call atomics from TestAtomic.c	commit \| commitdiff \| tree
2013-10-18	Roland Schulz	Fix tMPI_Atomic_memory_barrier for MIC	commit \| commitdiff \| tree
2013-10-17	Mark Abraham	Fix typo in g_membed documentation	commit \| commitdiff \| tree
2013-10-17	Roland Schulz	Fix SIMD C reference nbnxn kernels	commit \| commitdiff \| tree
2013-10-17	Michael Shirts	Restarting from checkpoint no longer reinitializes...	commit \| commitdiff \| tree
2013-10-16	Berk Hess	avoid division by zero in SIMD angles and dihedrals	commit \| commitdiff \| tree
2013-10-16	Michael Shirts	turning off expanded ensemble for all integrators but...	commit \| commitdiff \| tree
2013-10-16	Berk Hess	fixed a half bin misalignment in gmx_vanhove -or	commit \| commitdiff \| tree
2013-10-16	Michael Shirts	Fixes a problem with pair type 2 interactions with...	commit \| commitdiff \| tree
2013-10-15	Szilard Pall	make use of CUDA stream priorities	commit \| commitdiff \| tree
2013-10-11	Berk Hess	introduced general 4-wide SIMD support	commit \| commitdiff \| tree
2013-10-02	Berk Hess	Fixes reaction field free energy bug	commit \| commitdiff \| tree
2013-10-01	Mark Abraham	Silence clang warnings	commit \| commitdiff \| tree
2013-09-29	Szilard Pall	allow compilation to optimize for CUDA compute cap...	commit \| commitdiff \| tree
2013-09-29	Jarvist Moore Frost	Corrected info text. -center --> -boxcenter	commit \| commitdiff \| tree
2013-09-27	Manuel Luitz	Fixed limitations in g_cluster	commit \| commitdiff \| tree
2013-09-26	Michael Shirts	logic fix for free energies with mdrun -rerun	commit \| commitdiff \| tree
2013-09-26	Christoph Junghans	Drop md5sum check for GMX_BUILD_OWN_FFTW	commit \| commitdiff \| tree
2013-09-25	Erik Lindahl	Fix bug in (long) neighborlist SIMD padding when adding...	commit \| commitdiff \| tree
2013-09-24	Berk Hess	optimized generic SIMD invsqrt	commit \| commitdiff \| tree
2013-09-21	Berk Hess	fixed multiple distance restraints with OpenMP	commit \| commitdiff \| tree
2013-09-20	Mark Abraham	Described another way g_tune_pme might reasonably fail	commit \| commitdiff \| tree
2013-09-20	Mark Abraham	Fix total time measurement with separate PME nodes	commit \| commitdiff \| tree
2013-09-19	Mark Abraham	Fixed reading history_t from checkpoint	commit \| commitdiff \| tree
2013-09-19	Mark Abraham	Fixed g_tune_pme assumption that MPI is available	commit \| commitdiff \| tree
2013-09-18	Berk Hess	made free energy PME kernel 40% faster	commit \| commitdiff \| tree
2013-09-16	Michael Shirts	Fixing manual for sc-coul description.	commit \| commitdiff \| tree
2013-09-16	Berk Hess	mdrun without OpenMP with thread-MPI now uses all cores	commit \| commitdiff \| tree
2013-09-13	Berk Hess	corrected grompp constraint/DOF warning with vsites	commit \| commitdiff \| tree
2013-08-25	Mark Abraham	Split up Verlet SIMD kernels for faster compilation	commit \| commitdiff \| tree
2013-08-25	Mark Abraham	Fix detection and suggestion in gmx_cpuid for IBM QPX	commit \| commitdiff \| tree
2013-08-25	Berk Hess	introduced nbnxn data structure for bounding boxes	commit \| commitdiff \| tree
2013-08-25	Mark Abraham	Fixes for Bluegene/Q	commit \| commitdiff \| tree
2013-08-25	Mark Abraham	Consolidated NBNxN SIMD kernel utility routines	commit \| commitdiff \| tree
2013-08-25	Mark Abraham	Fix minor wallcycle output issues	commit \| commitdiff \| tree
2013-08-25	Mark Abraham	Fixed GMX_DD_DUMP_GRID	commit \| commitdiff \| tree
2013-08-20	Berk Hess	fixed parallel normal modes with PME	commit \| commitdiff \| tree
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