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2019-01-22	Berk Hess	Remove now usused GPU alloc/free functions	commit \| commitdiff \| tree
2019-01-22	Berk Hess	Convert NbnxnPairlistGpu to C++	commit \| commitdiff \| tree
2019-01-22	Mark Abraham	Remove init_md and improve init_em	commit \| commitdiff \| tree
2019-01-21	Berk Hess	Convert nbnxn_atomdata_t to C++	commit \| commitdiff \| tree
2019-01-21	Paul Bauer	Refactor ResidueTypes	commit \| commitdiff \| tree
2019-01-18	Paul Bauer	Change one gmx_mtop_t atom loop to C++	commit \| commitdiff \| tree
2019-01-18	Mark Abraham	Remove ctest section called simple	commit \| commitdiff \| tree
2019-01-18	M. Eric Irrgang	Remove .travis.yml Travis-CI config file.	commit \| commitdiff \| tree
2019-01-17	Paul Bauer	Change ResidueTypes to class	commit \| commitdiff \| tree
2019-01-16	Mark Abraham	Remove several unnecessary things	commit \| commitdiff \| tree
2019-01-16	Berk Hess	Rename HostVector to PaddedHostVector	commit \| commitdiff \| tree
2019-01-15	Mark Abraham	Reverted standard ExternalProject for FFTW download	commit \| commitdiff \| tree
2019-01-15	Roland Schulz	Require cmake 3.9.6	commit \| commitdiff \| tree
2019-01-15	Paul Bauer	Remove raw pointers in index handling	commit \| commitdiff \| tree
2019-01-14	Kevin Boyd	Partial conversion of gmx msd to std::vector	commit \| commitdiff \| tree
2019-01-14	Paul Bauer	Refactor AtomProperties into C++	commit \| commitdiff \| tree
2019-01-13	Kevin Boyd	Add grompp check for usage of "define" field in mdp	commit \| commitdiff \| tree
2019-01-11	Paul Bauer	Make AtomProperties class with Impl	commit \| commitdiff \| tree
2019-01-11	Mark Abraham	Use enum class for grompp directives	commit \| commitdiff \| tree
2019-01-11	Mark Abraham	Add helper functionality for safer enumerations	commit \| commitdiff \| tree
2019-01-11	David van der Spoel	Added low-level tests for improper dihedrals.	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Split nbnxn_atomdata_init()	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Change grid pointers in nbnxn search to references	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Split nbnxn_list_work_t and change to C++	commit \| commitdiff \| tree
2019-01-10	Paul Bauer	Add mtop comparison function	commit \| commitdiff \| tree
2019-01-10	Berk Hess	Use std::vector in NbnxnPairlistCpu	commit \| commitdiff \| tree
2019-01-09	Mark Abraham	Fix eioNames	commit \| commitdiff \| tree
2019-01-09	Berk Hess	Added DefaultInitializationAllocator	commit \| commitdiff \| tree
2019-01-09	Kevin Boyd	Clean up PME load balancing struct	commit \| commitdiff \| tree
2019-01-07	Mark Abraham	Finish removing group-scheme all-vs-all support	commit \| commitdiff \| tree
2019-01-04	Berk Hess	Split nbnxn pairlist types for CPU and GPU	commit \| commitdiff \| tree
2019-01-04	Berk Hess	Replace NBNXN_CPU_CLUSTER_I_SIZE by c_nbnxnCpuIClusterSize	commit \| commitdiff \| tree
2019-01-04	Paul Bauer	Change gmx_localtop_t to C++	commit \| commitdiff \| tree
2018-12-30	David van der Spoel	Implemented native normal mode analysis tests.	commit \| commitdiff \| tree
2018-12-27	Kevin Boyd	Remove unused function declarations in update.h	commit \| commitdiff \| tree
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
2018-11-22	Mark Abraham	Merge "Merge branch 'release-2019'"	commit \| commitdiff \| tree
2018-11-20	Mark Abraham	Partial revert of "Fix inefficient shell minimization"	commit \| commitdiff \| tree
2018-11-20	Mark Abraham	Merge "Merge release-2019 into master"	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
2018-10-22	Paul Bauer	Prepare master for 2020	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
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