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

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2018-12-22	Paul Bauer	Fix mdrun -nb GPU on non-gpu builds	commit \| commitdiff \| tree
2018-12-22	Mark Abraham	Fix unused parameter warning	commit \| commitdiff \| tree
2018-12-22	Aleksei Iupinov	Add a sanity check for OpenCL devices	commit \| commitdiff \| tree
2018-12-22	Jiannan Liu	Missing factor of 2 in cos-acceleration	commit \| commitdiff \| tree
2018-12-11	Paul Bauer	Properly check for MSVC in build script	commit \| commitdiff \| tree
2018-12-11	Szilárd Páll	Tweak the bonded GPU energy copy/wait operations	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Fix update groups with 2D/3D DLB	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Make large PME grids work on GPU	commit \| commitdiff \| tree
2018-12-11	Berk Hess	Document mdrun mdp option modification	commit \| commitdiff \| tree
2018-12-10	Pascal Merz	Failproof signal conversion	commit \| commitdiff \| tree
2018-12-10	Paul Bauer	Make release notes html only	commit \| commitdiff \| tree
2018-12-10	Paul Bauer	Change toctree depth in PDF manual	commit \| commitdiff \| tree
2018-12-09	Mark Abraham	Fix POWER8 and POWER9 build	commit \| commitdiff \| tree
2018-11-29	Paul Bauer	More fixes for ImageMagick test script	commit \| commitdiff \| tree
2018-11-29	Magnus Lundborg	Make pull with COM from previous step work with MPI	commit \| commitdiff \| tree
2018-11-29	Mark Abraham	Removed erronous manual variable handling	commit \| commitdiff \| tree
2018-11-29	Paul Bauer	Fix reference manual image sizes	commit \| commitdiff \| tree
2018-11-29	Paul Bauer	Fix reference manual doc build	commit \| commitdiff \| tree
2018-11-28	Paul Bauer	Fix gcc-8 warnings	commit \| commitdiff \| tree
2018-11-28	Mark Abraham	Introduce GpuBonded	commit \| commitdiff \| tree
2018-11-27	Szilárd Páll	Add ARMPL support to admin script	commit \| commitdiff \| tree
2018-11-27	Szilárd Páll	Add tweaks to support ARMPL for FFTs	commit \| commitdiff \| tree
2018-11-26	Paul Bauer	Fix newline printing in -v output	commit \| commitdiff \| tree
2018-11-20	Mark Abraham	Partial revert of "Fix inefficient shell minimization"	commit \| commitdiff \| tree
2018-11-15	Paul Bauer	Refine FindSphinx	commit \| commitdiff \| tree
2018-11-15	M. Eric Irrgang	Note GMX_ENABLE_CCACHE in build system docs.	commit \| commitdiff \| tree
2018-11-15	Mark Abraham	Fix checkpoint restart of tpr with infinite step count	commit \| commitdiff \| tree
2018-11-15	Paul Bauer	Rework GMXAPI tests	commit \| commitdiff \| tree
2018-11-15	Mark Abraham	Relax arbitrary tolerance on rerun test	commit \| commitdiff \| tree
2018-11-14	Mark Abraham	Fix OpenCL mdrun from installed path	commit \| commitdiff \| tree
2018-11-11	Viacheslav Bolnykh	Fixing segfault in parallel MiMiC QM/MM runs	commit \| commitdiff \| tree
2018-11-11	David van der Spoel	Fix entropy calculation in gmx anaeig	commit \| commitdiff \| tree
2018-11-09	David van der Spoel	Change get_atom_index to allow multiple molecules.	commit \| commitdiff \| tree
2018-11-08	Paul Bauer	Issue fatal error if checkpoint does not suit the .tpr	commit \| commitdiff \| tree
2018-11-08	Mark Abraham	Pragma warning suppressins for icc+windows	commit \| commitdiff \| tree
2018-11-07	Paul Bauer	Mark new cmake variables advanced	commit \| commitdiff \| tree
2018-11-07	Szilárd Páll	Eliminate macro that expands to variable in PME GPU	commit \| commitdiff \| tree
2018-11-07	Szilárd Páll	Ensure minimum exec width of the PME OpenCL kernels	commit \| commitdiff \| tree
2018-11-07	Paul Bauer	Add global directory for simulation test inputs	commit \| commitdiff \| tree
2018-11-06	Paul Bauer	Fix wrong branch for regressiontests	commit \| commitdiff \| tree
2018-11-05	Mark Abraham	Make PME OpenCL enabled only for AMD devices	commit \| commitdiff \| tree
2018-11-05	Paul Bauer	Make QM/MM code always compile	commit \| commitdiff \| tree
2018-11-05	Alexey Shvetsov	Disable -Wno-missing-prototypes	commit \| commitdiff \| tree
2018-11-05	Paul Bauer	Give more info when trying to build manual	commit \| commitdiff \| tree
2018-11-01	Mark Abraham	Disable ccache by default	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Limit auto assignment of bondeds to GPUs	commit \| commitdiff \| tree
2018-10-31	Jonathan Vincent	Add CUDA bonded kernels	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Work around expanded ensemble issues	commit \| commitdiff \| tree
2018-10-31	Berk Hess	Correct VV integrator nstcalcenergy use	commit \| commitdiff \| tree
2018-10-30	Mark Abraham	Improve ccache implementation	commit \| commitdiff \| tree
2018-10-30	Paul Bauer	Change Table of contents depth	commit \| commitdiff \| tree
2018-10-30	Mark Abraham	Rename to GMX_OPENCL_NB_CLUSTER_SIZE	commit \| commitdiff \| tree
2018-10-26	Mark Abraham	Merge "Merge branch release-2018 into release-2019...	commit \| commitdiff \| tree
2018-10-26	Mark Abraham	Merge branch release-2018 into release-2019	commit \| commitdiff \| tree
2018-10-26	Berk Hess	Add missing mass term to deltaH	commit \| commitdiff \| tree
2018-10-25	Mark Abraham	Introduce ArrayRefWithPadding	commit \| commitdiff \| tree
2018-10-25	Paul Bauer	Change doc build without image conversion	commit \| commitdiff \| tree
2018-10-24	Paul Bauer	Fix MPI w/o MPI_IN_PLACE	commit \| commitdiff \| tree
2018-10-21	Berk Hess	Fix mdrun start/end time print	commit \| commitdiff \| tree
2018-10-19	M. Eric Irrgang	Documentation bug in gmxapi/context.h	commit \| commitdiff \| tree
2018-10-18	Berk Hess	Add env.var. to disable update groups	commit \| commitdiff \| tree
2018-10-16	Mark Abraham	Eliminated t_ifunc from t_interaction_function	commit \| commitdiff \| tree
2018-10-16	Magnus Lundborg	Move gmx_ffparams_t to forcefieldparameters	commit \| commitdiff \| tree
2018-10-16	Mark Abraham	Task assignment for bonded interactions on CUDA GPUs	commit \| commitdiff \| tree
2018-10-16	Mark Abraham	Fix compiler issues	commit \| commitdiff \| tree
2018-10-16	Mark Abraham	Removed support for NVIDIA CC 2.x devices (codename...	commit \| commitdiff \| tree
2018-10-15	Mark Abraham	Create ExclusionBlocks	commit \| commitdiff \| tree
2018-10-15	Mark Abraham	De-duplicating mdrun setup	commit \| commitdiff \| tree
2018-10-15	Magnus Lundborg	Enable output of average pull force and positions.	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Resolve some linter warnings.	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Test signaling facility through session resources.	commit \| commitdiff \| tree
2018-10-14	Szilárd Páll	Modernize OpenCL memory allocation flags	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Clean up gmxapi testsupport output.	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	gmxapi::UsageError	commit \| commitdiff \| tree
2018-10-14	M. Eric Irrgang	Allow API access to simulation signals.	commit \| commitdiff \| tree
2018-10-13	Aleksei Iupinov	Add and enable PME OpenCL	commit \| commitdiff \| tree
2018-10-12	M. Eric Irrgang	Add API for adding MDModules / Restraints.	commit \| commitdiff \| tree
2018-10-12	Berk Hess	Implement assigning bondeds to the GPU	commit \| commitdiff \| tree
2018-10-12	M. Eric Irrgang	Add restraints framework.	commit \| commitdiff \| tree
2018-10-12	Viacheslav Bolnykh	Implemented QM/MM workflow inside core GROMACS	commit \| commitdiff \| tree
2018-10-12	Mark Abraham	Exclude gmxapi source files from include sorting	commit \| commitdiff \| tree
2018-10-11	David van der Spoel	Reinstated quasiharmonic entropy calculation in gmx...	commit \| commitdiff \| tree
2018-10-11	M. Eric Irrgang	Add gmxapi::Session.	commit \| commitdiff \| tree
2018-10-11	Mark Abraham	Fix PaddedVector issues	commit \| commitdiff \| tree
2018-10-11	Paul Bauer	Add short security notice	commit \| commitdiff \| tree
2018-10-10	Paul Bauer	Include doi strings from zenodo during release	commit \| commitdiff \| tree
2018-10-10	M. Eric Irrgang	gmxapi expects position independent code.	commit \| commitdiff \| tree
2018-10-10	Szilárd Páll	Swap custom OpenCL memset kernel for clEnqueueFillBuffer	commit \| commitdiff \| tree
2018-10-09	Szilárd Páll	Update regressiontest ref to download	commit \| commitdiff \| tree
2018-10-09	Viacheslav Bolnykh	Implemented changes to preprocessor to work with MiMiC...	commit \| commitdiff \| tree
2018-10-09	Mark Abraham	Fix DomdecOptions default	commit \| commitdiff \| tree
2018-10-09	Roland Schulz	Fix MSAN errors	commit \| commitdiff \| tree
2018-10-08	Berk Hess	Enable update groups	commit \| commitdiff \| tree
2018-10-08	Szilárd Páll	Tweak FindFFTW API checks	commit \| commitdiff \| tree
2018-10-08	Szilárd Páll	Fix clang-6 warnings	commit \| commitdiff \| tree
2018-10-08	Roland Schulz	OCL: Add const to function arguments	commit \| commitdiff \| tree
2018-10-08	Roland Schulz	Add OCL kernel target	commit \| commitdiff \| tree
2018-10-08	Mark Abraham	Disable FPE explicitly for TPI force calculation	commit \| commitdiff \| tree
2018-10-08	Szilárd Páll	Replace some NULL with nullptr in CUDA code	commit \| commitdiff \| tree
2018-10-08	Mark Abraham	Implement PaddedVector	commit \| commitdiff \| tree
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