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2018-06-13	Berk Hess	Partial conversion of gmx_domdec_t to C++	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Bump lmfit support to version 7	commit \| commitdiff \| tree
2018-06-07	Aleksei Iupinov	Compile most of PME GPU host code with OpenCL	commit \| commitdiff \| tree
2018-06-06	Berk Hess	Clean up make_at2con	commit \| commitdiff \| tree
2018-06-06	Mark Abraham	Move IMD initialization and fuse DD setup	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make proper BoxDeformation class	commit \| commitdiff \| tree
2018-06-05	Berk Hess	Make nbnxn_grid_t counts and sizes arrays	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make Constraints a proper class	commit \| commitdiff \| tree
2018-06-04	Mark Abraham	Update Awh initialization and lifetime management	commit \| commitdiff \| tree
2018-06-04	Szilárd Páll	Fix timing of clFFT kernels	commit \| commitdiff \| tree
2018-06-04	Magnus Lundborg	Write lambdas and box to TNG at correct intervals	commit \| commitdiff \| tree
2018-06-01	Kevin Boyd	Cosmetic fixes to mdp documentation	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Merge pme.cu into pme-gpu-internal.cpp	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Move pme-timings.cu to pme-gpu-timings.cpp	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Prefer linking to system clFFT rather than bundled one	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Move the PmeGpuSpecific structure into pme-gpu-types...	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Added the bundled clFFT into OpenCL builds	commit \| commitdiff \| tree
2018-05-31	Aleksei Iupinov	Gather the PME GPU constants/macros in a single header	commit \| commitdiff \| tree
2018-05-28	Aleksei Iupinov	Support persistent device context-derived data in PME...	commit \| commitdiff \| tree
2018-05-25	Mark Abraham	Clean up force.h and its use	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Remove bDomDec from t_forcerec	commit \| commitdiff \| tree
2018-05-24	Berk Hess	Fix grompp bug with blocks of same molecules	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Reform Ewald-module cmake handling	commit \| commitdiff \| tree
2018-05-23	Roland Schulz	Rename GMX_OCL_CLUSTER_SIZE to GMX_OCL_NB_CLUSTER_SIZE	commit \| commitdiff \| tree
2018-05-23	Berk Hess	Split off collect.cpp from domdec.cpp	commit \| commitdiff \| tree
2018-05-23	Berk Hess	Convert nbnxn_search to C++	commit \| commitdiff \| tree
2018-05-22	Berk Hess	Change nbnxn grid reallocation	commit \| commitdiff \| tree
2018-05-22	Berk Hess	Use std::vector in nbnxn_search_t	commit \| commitdiff \| tree
2018-05-22	Berk Hess	Use std::vector in nbnxn_grid_t	commit \| commitdiff \| tree
2018-05-22	Kevin Boyd	Cosmetic documentation changes	commit \| commitdiff \| tree
2018-05-22	Kevin Boyd	Minor fixes to mdrun performance documentation	commit \| commitdiff \| tree
2018-05-18	Aleksei Iupinov	prepareGpuKernelArguments() and launchGpuKernel() are...	commit \| commitdiff \| tree
2018-05-17	Berk Hess	Split off domdec distribution and cellsizes	commit \| commitdiff \| tree
2018-05-17	Berk Hess	Split atom redistribution off from domdec.cpp	commit \| commitdiff \| tree
2018-05-17	Berk Hess	Remove commrec from set_ddbox()	commit \| commitdiff \| tree
2018-05-15	Roland Schulz	Use same OpenCL kernel for different Vendors	commit \| commitdiff \| tree
2018-05-10	Carsten Kutzner	Introduce helper classes for force provider input and...	commit \| commitdiff \| tree
2018-05-04	Paul Bauer	Fix md -cpi -noappend	commit \| commitdiff \| tree
2018-05-04	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-05-04	Mark Abraham	More const correctness	commit \| commitdiff \| tree
2018-05-03	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-05-02	Roland Schulz	Enable uncrustify for OpenCL	commit \| commitdiff \| tree
2018-05-02	Roland Schulz	Support 4 sized cluster for GPU NBL search	commit \| commitdiff \| tree
2018-04-27	Berk Hess	Remove pull MPI code duplication	commit \| commitdiff \| tree
2018-04-26	Paul Bauer	Reorganize files for reference manual	commit \| commitdiff \| tree
2018-04-26	Paul Bauer	Split up analysis chapter in reference manual	commit \| commitdiff \| tree
2018-04-26	Paul Bauer	Split up special topics section in manual	commit \| commitdiff \| tree
2018-04-25	Paul Bauer	Add page breaks in reference manual	commit \| commitdiff \| tree
2018-04-25	Paul Bauer	Split up Interaction functions manual page	commit \| commitdiff \| tree
2018-04-25	Mark Abraham	Refactor SD update	commit \| commitdiff \| tree
2018-04-25	Paul Bauer	Change image conversion to only be build once	commit \| commitdiff \| tree
2018-04-23	Aleksei Iupinov	DeviceBuffer headers are added	commit \| commitdiff \| tree
2018-04-23	Szilárd Páll	Fix icc warning in post-submit	commit \| commitdiff \| tree
2018-04-21	Szilárd Páll	Add post-submit with ARM HPC Toolchain	commit \| commitdiff \| tree
2018-04-21	Szilárd Páll	Tweak PME run mode checks	commit \| commitdiff \| tree
2018-04-21	Paul Bauer	Convert manual from LaTeX to Markup	commit \| commitdiff \| tree
2018-04-21	Paul Bauer	Second change tracking commit	commit \| commitdiff \| tree
2018-04-21	Paul Bauer	Intermediate commit to track changes to manual	commit \| commitdiff \| tree
2018-04-17	Viveca Lindahl	Disallow -skip values <= 0 for gmx trjconv.	commit \| commitdiff \| tree
2018-04-17	Paul Bauer	Fix legacy topology memory error	commit \| commitdiff \| tree
2018-04-17	Mark Abraham	Shift per-step control logic to do_md	commit \| commitdiff \| tree
2018-04-17	Mark Abraham	Break apart update_constraints	commit \| commitdiff \| tree
2018-04-16	Szilárd Páll	Add post-submit test with hwloc off	commit \| commitdiff \| tree
2018-04-16	Berk Hess	Move natoms_mol out of gmx_molblock_t	commit \| commitdiff \| tree
2018-04-16	Mark Abraham	Updated mdrun comparison infrastructure	commit \| commitdiff \| tree
2018-04-13	Mark Abraham	Clean up constraints code	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Remove use of where(), if DEBUG etc.	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Reorganize energy evaluation for EM	commit \| commitdiff \| tree
2018-04-10	Aleksei Iupinov	Prevent OpenCL timing memory leak	commit \| commitdiff \| tree
2018-04-09	Berk Hess	Convert gmx_molblock_t to C++	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Simplified handling of simulation runners	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Create gromacs/mdrun module and move code there	commit \| commitdiff \| tree
2018-04-05	Szilárd Páll	Refactor cj preload in the nonbonded OpenCL kernels	commit \| commitdiff \| tree
2018-04-04	Mark Abraham	Quiet checkpoint reading	commit \| commitdiff \| tree
2018-04-04	Pascal Merz	Move checkNumberOfBondedInteractions	commit \| commitdiff \| tree
2018-04-03	Berk Hess	Convert gmx_mtop_t to C++	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Remove leftover mention of twin-range scheme	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-03-29	Berk Hess	Move file opening out of init_pull()	commit \| commitdiff \| tree
2018-03-29	Szilárd Páll	Tweak/enable icc 18 post-submit tests	commit \| commitdiff \| tree
2018-03-29	Magnus Lundborg	Improved check of if only forces are computed in do_pairs()	commit \| commitdiff \| tree
2018-03-29	Paul Bauer	Fix cmake Sphinx detection for versions >1.6.4	commit \| commitdiff \| tree
2018-03-29	Szilárd Páll	Switch CUDA 9.0/gcc 5 test to CUDA 9.1/gcc 6	commit \| commitdiff \| tree
2018-03-29	Berk Hess	Modularize pull_coord_work_t	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Free more memory in grompp and mdrun	commit \| commitdiff \| tree
2018-03-28	Berk Hess	Remove mols from gmx_mtop_t	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	Clarified mdp options relating to bonds	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	More gcc-8 fixes for POWER	commit \| commitdiff \| tree
2018-03-21	David van der Spoel	Renamed entropy.* to thermochemistry.*	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Version 2018.1	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Update release notes for 2018.1	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Berk Hess	Disallow single simulation with multisim	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Add helper function to make a vector from an ArrayRef	commit \| commitdiff \| tree
2018-03-19	Mark Abraham	Fix VSX SIMD with gcc 8	commit \| commitdiff \| tree
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