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

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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
2013-08-05	Mark Abraham	Fixed reference SIMD code to work with MSVC	commit \| commitdiff \| tree
2013-08-01	Mark Abraham	Refactored preparation of buffer for NBNxN table loads	commit \| commitdiff \| tree
2013-08-01	Carsten Kutzner	Properly finalize MPI on mdrun -version. Fixes #1313	commit \| commitdiff \| tree
2013-07-25	Justin Lemkul	Updated dlist.c to recognize more atom names.	commit \| commitdiff \| tree
2013-07-25	Mark Abraham	Find mkl.h on more icc versions	commit \| commitdiff \| tree
2013-07-25	Mark Abraham	Update management of linear algebra libraries	commit \| commitdiff \| tree
2013-07-24	Berk Hess	implemented plain-C SIMD macros for reference	commit \| commitdiff \| tree
2013-07-24	Mark Abraham	Removed buggy -seppot output	commit \| commitdiff \| tree
2013-07-18	Mark Abraham	Fixed pdb2gmx -vsite hydrogen -o conf.pdb	commit \| commitdiff \| tree
2013-07-14	Mark Abraham	Fixed possible dereference of null pointer	commit \| commitdiff \| tree
2013-07-11	Mark Abraham	Fixed typos in #include guard #defines	commit \| commitdiff \| tree
2013-07-07	Mark Abraham	Fixed minor admin issues	commit \| commitdiff \| tree
2013-07-05	Mark Abraham	Bump version after 4.6.3 release	commit \| commitdiff \| tree
2013-07-01	Mark Abraham	Corrected definition of EEL_USER	commit \| commitdiff \| tree
2013-07-01	Sander Pronk	Comprehensive hwinfo structure concurrency fix.	commit \| commitdiff \| tree
2013-06-28	Justin Lemkul	Minor tweaks to qm_orca.c	commit \| commitdiff \| tree
2013-06-28	Justin Lemkul	Fixes to config.h.cmakein to set GMX_QMMM_ORCA.	commit \| commitdiff \| tree
2013-06-25	Mark Abraham	Fixed #include of header for atomics on K-computer	commit \| commitdiff \| tree
2013-06-25	Jeff Hammond	Fix declaration that XLC rejected	commit \| commitdiff \| tree
2013-06-25	Szilard Pall	added CUDA compiler flags to version header	commit \| commitdiff \| tree
2013-06-20	Berk Hess	fixed SD and BD integrator OpenMP performance	commit \| commitdiff \| tree
2013-06-20	Michael Shirts	Fixing a problem when dhdl and replex are not multiples	commit \| commitdiff \| tree
2013-06-20	Berk Hess	flops table now reports CUDA analytical Ewald	commit \| commitdiff \| tree
2013-06-14	Berk Hess	fixed minor g_bar output issues	commit \| commitdiff \| tree
2013-06-13	Mark Abraham	Remove unused variables	commit \| commitdiff \| tree
2013-06-07	Peter Kasson	Fixes syntax for FAHCORE in CMakeLists.txt.	commit \| commitdiff \| tree
2013-06-07	Pedro Lacerda	Add a GMX_NO_CREDITS variable to not show credits	commit \| commitdiff \| tree
2013-06-06	Pedro Lacerda	Various fixes for genion	commit \| commitdiff \| tree
2013-06-05	Berk Hess	fixed DD internal state corruption with energy minimization	commit \| commitdiff \| tree
2013-06-04	Sander Pronk	Fixed inconsistent locality_order array for thread...	commit \| commitdiff \| tree
2013-06-04	Sander Pronk	Fixed deadlock on Mac OS X during thread affinity check.	commit \| commitdiff \| tree
2013-06-04	Teemu Murtola	Split cmake thread detection into core thread and thread_mpi.	commit \| commitdiff \| tree
2013-05-30	Szilárd Páll	fix unnecessary switch to polling GPU wait	commit \| commitdiff \| tree
2013-05-30	Szilard Pall	fix thread-safety issue in affinity layout detection	commit \| commitdiff \| tree
2013-05-30	Szilard Pall	add workaround for clang on AMD with FMA	commit \| commitdiff \| tree
2013-05-30	Justin Lemkul	Added GROMOS96 54A7 force field files.	commit \| commitdiff \| tree
2013-05-30	Szilard Pall	fix thread offset + stride check	commit \| commitdiff \| tree
2013-05-30	Michael Shirts	Fixing the constraint dhdl term in shake	commit \| commitdiff \| tree
2013-05-30	David van der Spoel	Fixes #1194 error reading 4.5.5 tpr files with dihres	commit \| commitdiff \| tree
2013-05-30	Mark Abraham	Work around for correct treatment of all-vs-all	commit \| commitdiff \| tree
2013-05-28	Carsten Kutzner	Fixed calculation of slab buffer size for flexible...	commit \| commitdiff \| tree
2013-05-28	Teemu Murtola	Fix an error in selection online help.	commit \| commitdiff \| tree
2013-05-28	Carsten Kutzner	Fix for a rare condition in flexible rotation potentials.	commit \| commitdiff \| tree
2013-05-25	Mark Abraham	Make FFT detection quieter when nothing is changing	commit \| commitdiff \| tree
2013-05-24	Sander Pronk	Fixed a potential race condition in tMPI_Thread_create()	commit \| commitdiff \| tree
2013-05-22	Mark Abraham	Clarify g_gyrate -h	commit \| commitdiff \| tree
2013-05-22	Mark Abraham	Fix g_chi -omega	commit \| commitdiff \| tree
2013-05-22	Pedro Lacerda	Fix genion -nq and -pq when using -neutral	commit \| commitdiff \| tree
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