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Removed "XXX non-matching atom names" Martini statement.
[alexxy/gromacs.git] / src /
2018-05-22 Berk HessChange nbnxn grid reallocation tree | commitdiff
2018-05-22 Berk HessUse std::vector in nbnxn_search_t tree | commitdiff
2018-05-22 Berk HessUse std::vector in nbnxn_grid_t tree | commitdiff
2018-05-18 Berk HessClean up in nbnxn_grid.cpp tree | commitdiff
2018-05-18 Aleksei IupinovprepareGpuKernelArguments() and launchGpuKernel() are... tree | commitdiff
2018-05-17 Berk HessSplit off domdec distribution and cellsizes tree | commitdiff
2018-05-17 Berk HessSplit atom redistribution off from domdec.cpp tree | commitdiff
2018-05-17 Berk HessRemove commrec from set_ddbox() tree | commitdiff
2018-05-15 Roland SchulzAllow OCL CL_SIZE to be set to 4 for Intel tree | commitdiff
2018-05-15 Roland SchulzUse same OpenCL kernel for different Vendors tree | commitdiff
2018-05-15 Berk HessClean up PME domain count passing tree | commitdiff
2018-05-10 Carsten KutznerIntroduce helper classes for force provider input and... tree | commitdiff
2018-05-08 Aleksei IupinovImport clFFT library into the Gromacs source tree | commitdiff
2018-05-04 Paul BauerFix md -cpi -noappend tree | commitdiff
2018-05-04 Aleksei IupinovAdd clearDeviceBufferAsync() for CUDA/OpenCL tree | commitdiff
2018-05-04 Mark AbrahamMerge "Merge branch release-2018" tree | commitdiff
2018-05-04 Mark AbrahamMore const correctness tree | commitdiff
2018-05-03 Mark AbrahamMerge branch release-2018 tree | commitdiff
2018-05-03 Berk HessEnable SIMD version of update tree | commitdiff
2018-05-03 Aleksei IupinovCopy missing GPU NB host deallocations from OpenCL... tree | commitdiff
2018-05-03 Aleksei Iupinovreplace cu_copy_* calls with DeviceBuffer functions... tree | commitdiff
2018-05-02 Aleksei IupinovRename OpenCL host memory routines to match the CUDA... tree | commitdiff
2018-05-02 Roland SchulzEnable uncrustify for OpenCL tree | commitdiff
2018-05-02 Roland SchulzSupport 4 sized cluster for GPU NBL search tree | commitdiff
2018-04-27 Aleksei IupinovMake asize() a proper template function instead of... tree | commitdiff
2018-04-27 Paul BauerFix file reading in gmx sans tree | commitdiff
2018-04-27 Aleksei IupinovRename the asize variable to numAlignmentAtoms tree | commitdiff
2018-04-27 Berk HessRemove pull MPI code duplication tree | commitdiff
2018-04-26 Szilárd PállBump required CUDA version to 7.0 tree | commitdiff
2018-04-26 Aleksei IupinovSeparate PME GPU host-only and host/device data structures tree | commitdiff
2018-04-26 Aleksei IupinovAdd copyFromDeviceBuffer() CUDA/OpenCL implementations tree | commitdiff
2018-04-26 Mark AbrahamRevert "Tweak PME run mode checks" tree | commitdiff
2018-04-25 Mark AbrahamRefactor SD update tree | commitdiff
2018-04-24 Berk HessFix indexing issue in the pull code tree | commitdiff
2018-04-23 Aleksei IupinovRemoved cu_realloc_buffered() in favor of reallocateDev... tree | commitdiff
2018-04-23 Aleksei IupinovDeviceBuffer headers are added tree | commitdiff
2018-04-23 Szilárd PállFix icc warning in post-submit tree | commitdiff
2018-04-21 Szilárd PállTweak PME run mode checks tree | commitdiff
2018-04-19 Szilárd PállMove the PME GPU clearing to the end of the step tree | commitdiff
2018-04-18 Mark AbrahamIntroduce gmx_used_in_debug tree | commitdiff
2018-04-18 Paul BauerRemove obsolete variable prec gro file output tree | commitdiff
2018-04-17 Viveca LindahlDisallow -skip values <= 0 for gmx trjconv. tree | commitdiff
2018-04-17 Paul BauerFix legacy topology memory error tree | commitdiff
2018-04-17 Mark AbrahamShift per-step control logic to do_md tree | commitdiff
2018-04-17 Mark AbrahamBreak apart update_constraints tree | commitdiff
2018-04-16 Berk HessMove natoms_mol out of gmx_molblock_t tree | commitdiff
2018-04-16 Mark AbrahamUpdated mdrun comparison infrastructure tree | commitdiff
2018-04-13 Szilárd PállUse trivalue option for GMX_HWLOC tree | commitdiff
2018-04-13 Mark AbrahamMerge branch release-2018 tree | commitdiff
2018-04-13 Mark AbrahamClean up constraints code tree | commitdiff
2018-04-12 Aleksei IupinovMake in-source OpenCL kernel path a per-module parameter tree | commitdiff
2018-04-12 Mark AbrahamRemove use of where(), if DEBUG etc. tree | commitdiff
2018-04-12 Aleksei IupinovRemove CUDA_FUNC macros from many functions in PME GPU tree | commitdiff
2018-04-12 Aleksei IupinovStop PME GPU code from compiling on non-CUDA builds tree | commitdiff
2018-04-12 Mark AbrahamReorganize energy evaluation for EM tree | commitdiff
2018-04-10 Aleksei IupinovPrevent OpenCL timing memory leak tree | commitdiff
2018-04-09 Berk HessConvert gmx_molblock_t to C++ tree | commitdiff
2018-04-05 Mark AbrahamSimplified handling of simulation runners tree | commitdiff
2018-04-05 Mark AbrahamCreate gromacs/mdrun module and move code there tree | commitdiff
2018-04-05 Szilárd PállRefactor cj preload in the nonbonded OpenCL kernels tree | commitdiff
2018-04-04 Mark AbrahamQuiet checkpoint reading tree | commitdiff
2018-04-04 Pascal MerzMove checkNumberOfBondedInteractions tree | commitdiff
2018-04-03 Berk HessConvert gmx_mtop_t to C++ tree | commitdiff
2018-04-03 Mark AbrahamMerge "Merge branch release-2018" tree | commitdiff
2018-04-03 Berk HessChange warninp filenm to std::string tree | commitdiff
2018-04-03 Berk HessDo not calculate COM for pull group 0 tree | commitdiff
2018-03-29 Berk HessMove file opening out of init_pull() tree | commitdiff
2018-03-29 Magnus LundborgImproved check of if only forces are computed in do_pairs() tree | commitdiff
2018-03-29 Berk HessModularize pull_coord_work_t tree | commitdiff
2018-03-28 Mark AbrahamFree more memory in grompp and mdrun tree | commitdiff
2018-03-28 Berk HessRemove mols from gmx_mtop_t tree | commitdiff
2018-03-28 Mark AbrahamMerge branch release-2018 tree | commitdiff
2018-03-27 Mark AbrahamMore gcc-8 fixes for POWER tree | commitdiff
2018-03-22 Joe Jordanminor fix to flag strings for gmx potential tree | commitdiff
2018-03-22 Viveca LindahlAdded cool quote. tree | commitdiff
2018-03-21 David van der SpoelRenamed entropy.* to thermochemistry.* tree | commitdiff
2018-03-20 Mark AbrahamMerge branch release-2016 into release-2018 tree | commitdiff
2018-03-20 Vedran MiletićDocument matrix_convert function in PBC tree | commitdiff
2018-03-20 Berk HessFix gmx dump AWH formatting issue tree | commitdiff
2018-03-20 Berk HessDisallow single simulation with multisim tree | commitdiff
2018-03-20 Mark AbrahamAdd helper function to make a vector from an ArrayRef tree | commitdiff
2018-03-19 Mark AbrahamFix VSX SIMD with gcc 8 tree | commitdiff
2018-03-16 Paul BauerOnly free topology when allocated tree | commitdiff
2018-03-16 Aleksei IupinovAdd a basic TPI sanity test tree | commitdiff
2018-03-16 Aleksei IupinovStop gmx_feenableexcept() from returning previous excep... tree | commitdiff
2018-03-16 David van der SpoelSplit off entropy calculation to separate file. tree | commitdiff
2018-03-16 Berk HessCorrect PMF sign error in AWH bias sharing tree | commitdiff
2018-03-16 Berk HessFix recent mdrun signaling bug tree | commitdiff
2018-03-16 Aleksei IupinovRestore the lost mc_temp check in grompp tree | commitdiff
2018-03-15 Berk HessFix virial with external pull potential and MPI tree | commitdiff
2018-03-14 Berk HessImprove inter-simulation signaling tree | commitdiff
2018-03-14 Mark AbrahamMake a persistent physical node communicator tree | commitdiff
2018-03-14 Berk HessFix mdrun signalling with AWH bias sharing tree | commitdiff
2018-03-14 Berk HessFix COM pulling with external potential with #ranks>32 tree | commitdiff
2018-03-14 Berk HessFix pull bug with geometry=direction-periodic tree | commitdiff
2018-03-13 Mark AbrahamAdd more const to uses of t_commrec and t_inputrec tree | commitdiff
2018-03-13 Szilárd PállRequire OpenCL 1.2 tree | commitdiff
2018-03-13 Berk HessFix AWH ensemble checkpointing tree | commitdiff
2018-03-13 Berk HessFix AWH deconvolution when sharing a bias tree | commitdiff
2018-03-13 Mark AbrahamIntroduce constrain_shake tree | commitdiff
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