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

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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
2013-05-21	Mark Abraham	Updated grompp cut-off and PME-Switch checks	commit \| commitdiff \| tree
2013-05-21	P S Lacerda	Fix -neutral option in genion	commit \| commitdiff \| tree
2013-05-21	Michael Shirts	Fixed problem with bond constraint dhdl being left out	commit \| commitdiff \| tree
2013-05-21	Erik Lindahl	Fujitsu Sparc64 acceleration and general fixes for...	commit \| commitdiff \| tree
2013-05-21	Sander Pronk	New version of thread_mpi with many minor enhancements	commit \| commitdiff \| tree
2013-05-21	Mark Abraham	Hack compiler flags to silence warnings on gcc 4.8	commit \| commitdiff \| tree
2013-05-17	Mark Abraham	Introduce fatal error for GB with FE	commit \| commitdiff \| tree
2013-05-16	Justin Lemkul	Fixed g_sgangle legends.	commit \| commitdiff \| tree
2013-05-16	Carsten Kutzner	Choose the PBC image of each rotation group atom depending	commit \| commitdiff \| tree
2013-05-15	Christoph Junghans	Merge "fixed incorrect scaling of cos-acceleration...	commit \| commitdiff \| tree
2013-05-10	Sander Pronk	Merge "Fixing handling of perturbation mass changes...	commit \| commitdiff \| tree
2013-05-10	Mark Abraham	Merge "Fixes "Function type U-B not implemented in...	commit \| commitdiff \| tree
2013-05-10	Mark Abraham	Merge "improve build with OpenMM, still not 100% fixed...	commit \| commitdiff \| tree
2013-05-10	Mark Abraham	Merge "fixing rerun with free energy + .xtc or .gro...	commit \| commitdiff \| tree
2013-05-10	Christoph Junghans	improve build with OpenMM, still not 100% fixed	commit \| commitdiff \| tree
2013-04-29	Carsten Kutzner	Evaluate enforced rotation potenial with Verlet, fixes...	commit \| commitdiff \| tree
2013-04-29	Mark Abraham	Merge "Update linking to MKL and document same" into...	commit \| commitdiff \| tree
2013-04-29	Mark Abraham	Merge "general SIMD acceleration for angles+dihedrals...	commit \| commitdiff \| tree
2013-04-29	Mark Abraham	Merge "PME load balancing now checks for PME grid restrictio...	commit \| commitdiff \| tree
2013-04-29	Berk Hess	general SIMD acceleration for angles+dihedrals	commit \| commitdiff \| tree
2013-04-29	Mark Abraham	Merge "Fixing a problem with dh/dl 1-4 interactions...	commit \| commitdiff \| tree
2013-04-26	Mark Abraham	Merge "CUDA PME kernels with analytical Ewald correction...	commit \| commitdiff \| tree
2013-04-26	Mark Abraham	Merge "improved load balancing with Verlet cut-off...	commit \| commitdiff \| tree
2013-04-26	Christoph Junghans	Merge "v-rescale works with tau-t >= 0" into release-4-6	commit \| commitdiff \| tree
2013-04-25	Mark Abraham	Merge "Merge branch 'release-4-5-patches'" into release-4-6	commit \| commitdiff \| tree
2013-04-22	Mark Abraham	Merge "Use git snapshots of the tests if are on git...	commit \| commitdiff \| tree
2013-04-16	Christoph Junghans	Use git snapshots of the tests if are on git	commit \| commitdiff \| tree
2013-04-16	David van der Spoel	Merge "corrected grompp rvdw charge-group radii check...	commit \| commitdiff \| tree
2013-04-13	David van der Spoel	Merge "added mdrun check for Verlet+perturbed atoms...	commit \| commitdiff \| tree
2013-04-12	Mark Abraham	Merge "removed x86 specifics from nbnxn SIMD kernels...	commit \| commitdiff \| tree
2013-04-12	Mark Abraham	Merge "corrected log file wall time breakdown" into...	commit \| commitdiff \| tree
2013-04-12	Mark Abraham	Merge "made PME work with a mix of 1 and more threads...	commit \| commitdiff \| tree
2013-04-10	Teemu Murtola	Merge "Merge release-4-5-patches into release-4-6"...	commit \| commitdiff \| tree
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