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alexxy/gromacs.git
2018-04-23 Aleksei IupinovRemoved cu_realloc_buffered() in favor of reallocateDev... commit | commitdiff | tree | snapshot
2018-04-23 Aleksei IupinovDeviceBuffer headers are added commit | commitdiff | tree | snapshot
2018-04-23 Szilárd PállFix icc warning in post-submit commit | commitdiff | tree | snapshot
2018-04-21 Szilárd PállAdd post-submit with ARM HPC Toolchain commit | commitdiff | tree | snapshot
2018-04-21 Szilárd PállTweak PME run mode checks commit | commitdiff | tree | snapshot
2018-04-21 Paul BauerConvert manual from LaTeX to Markup commit | commitdiff | tree | snapshot
2018-04-21 Paul BauerSecond change tracking commit commit | commitdiff | tree | snapshot
2018-04-21 Paul BauerIntermediate commit to track changes to manual commit | commitdiff | tree | snapshot
2018-04-20 Szilárd PállMinor fix for pre-submit matrix docs commit | commitdiff | tree | snapshot
2018-04-19 Szilárd PállMove the PME GPU clearing to the end of the step commit | commitdiff | tree | snapshot
2018-04-18 Mark AbrahamIntroduce gmx_used_in_debug commit | commitdiff | tree | snapshot
2018-04-17 Viveca LindahlDisallow -skip values <= 0 for gmx trjconv. commit | commitdiff | tree | snapshot
2018-04-17 Paul BauerFix legacy topology memory error commit | commitdiff | tree | snapshot
2018-04-17 Mark AbrahamShift per-step control logic to do_md commit | commitdiff | tree | snapshot
2018-04-17 Mark AbrahamBreak apart update_constraints commit | commitdiff | tree | snapshot
2018-04-16 Szilárd PállAdd post-submit test with hwloc off commit | commitdiff | tree | snapshot
2018-04-16 Berk HessMove natoms_mol out of gmx_molblock_t commit | commitdiff | tree | snapshot
2018-04-16 Mark AbrahamUpdated mdrun comparison infrastructure commit | commitdiff | tree | snapshot
2018-04-13 Szilárd PállUse trivalue option for GMX_HWLOC commit | commitdiff | tree | snapshot
2018-04-13 Mark AbrahamMerge branch release-2018 commit | commitdiff | tree | snapshot
2018-04-13 Mark AbrahamClean up constraints code commit | commitdiff | tree | snapshot
2018-04-12 Aleksei IupinovMake in-source OpenCL kernel path a per-module parameter commit | commitdiff | tree | snapshot
2018-04-12 Mark AbrahamRemove use of where(), if DEBUG etc. commit | commitdiff | tree | snapshot
2018-04-12 Aleksei IupinovRemove CUDA_FUNC macros from many functions in PME GPU commit | commitdiff | tree | snapshot
2018-04-12 Aleksei IupinovStop PME GPU code from compiling on non-CUDA builds commit | commitdiff | tree | snapshot
2018-04-12 Mark AbrahamReorganize energy evaluation for EM commit | commitdiff | tree | snapshot
2018-04-10 Aleksei IupinovPrevent OpenCL timing memory leak commit | commitdiff | tree | snapshot
2018-04-10 Viveca LindahlMinor text edits and fix of broken link in user guide. commit | commitdiff | tree | snapshot
2018-04-09 Berk HessConvert gmx_molblock_t to C++ commit | commitdiff | tree | snapshot
2018-04-05 Mark AbrahamSimplified handling of simulation runners commit | commitdiff | tree | snapshot
2018-04-05 Mark AbrahamCreate gromacs/mdrun module and move code there commit | commitdiff | tree | snapshot
2018-04-05 Szilárd PállRefactor cj preload in the nonbonded OpenCL kernels commit | commitdiff | tree | snapshot
2018-04-04 Mark AbrahamQuiet checkpoint reading commit | commitdiff | tree | snapshot
2018-04-04 Pascal MerzMove checkNumberOfBondedInteractions commit | commitdiff | tree | snapshot
2018-04-03 Berk HessConvert gmx_mtop_t to C++ commit | commitdiff | tree | snapshot
2018-04-03 Mark AbrahamRemove leftover mention of twin-range scheme commit | commitdiff | tree | snapshot
2018-04-03 Mark AbrahamMerge "Merge branch release-2018" commit | commitdiff | tree | snapshot
2018-04-03 Berk HessChange warninp filenm to std::string commit | commitdiff | tree | snapshot
2018-04-03 Berk HessDo not calculate COM for pull group 0 commit | commitdiff | tree | snapshot
2018-03-29 Berk HessMove file opening out of init_pull() commit | commitdiff | tree | snapshot
2018-03-29 Szilárd PállTweak/enable icc 18 post-submit tests commit | commitdiff | tree | snapshot
2018-03-29 Magnus LundborgImproved check of if only forces are computed in do_pairs() commit | commitdiff | tree | snapshot
2018-03-29 Paul BauerFix cmake Sphinx detection for versions >1.6.4 commit | commitdiff | tree | snapshot
2018-03-29 Szilárd PállSwitch CUDA 9.0/gcc 5 test to CUDA 9.1/gcc 6 commit | commitdiff | tree | snapshot
2018-03-29 Berk HessModularize pull_coord_work_t commit | commitdiff | tree | snapshot
2018-03-28 Mark AbrahamFree more memory in grompp and mdrun commit | commitdiff | tree | snapshot
2018-03-28 Berk HessRemove mols from gmx_mtop_t commit | commitdiff | tree | snapshot
2018-03-28 Mark AbrahamMerge branch release-2018 commit | commitdiff | tree | snapshot
2018-03-27 Mark AbrahamClarified mdp options relating to bonds commit | commitdiff | tree | snapshot
2018-03-27 Mark AbrahamMore gcc-8 fixes for POWER commit | commitdiff | tree | snapshot
2018-03-22 Joe Jordanminor fix to flag strings for gmx potential commit | commitdiff | tree | snapshot
2018-03-22 Mark AbrahamUpdated to prepare for 2018.2 release commit | commitdiff | tree | snapshot
2018-03-22 Viveca LindahlAdded cool quote. commit | commitdiff | tree | snapshot
2018-03-21 David van der... Renamed entropy.* to thermochemistry.* commit | commitdiff | tree | snapshot
2018-03-21 Mark AbrahamVersion 2018.1 commit | commitdiff | tree | snapshot
2018-03-21 Mark AbrahamMerge "Merge branch release-2016 into release-2018... commit | commitdiff | tree | snapshot
2018-03-21 Mark AbrahamUpdate release notes for 2018.1 commit | commitdiff | tree | snapshot
2018-03-20 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff | tree | snapshot
2018-03-20 Vedran MiletićDocument matrix_convert function in PBC commit | commitdiff | tree | snapshot
2018-03-20 Berk HessFix gmx dump AWH formatting issue commit | commitdiff | tree | snapshot
2018-03-20 Mark AbrahamUpdate use of gpu_id in Jenkins commit | commitdiff | tree | snapshot
2018-03-20 Berk HessDisallow single simulation with multisim commit | commitdiff | tree | snapshot
2018-03-20 Mark AbrahamUpdate use of gpu_id in Jenkins commit | commitdiff | tree | snapshot
2018-03-20 Mark AbrahamUpdate use of gpu_id in Jenkins commit | commitdiff | tree | snapshot
2018-03-20 Aleksei IupinovClarify the mdrun GPU options docs commit | commitdiff | tree | snapshot
2018-03-20 Mark AbrahamAdd helper function to make a vector from an ArrayRef commit | commitdiff | tree | snapshot
2018-03-19 Mark AbrahamFix VSX SIMD with gcc 8 commit | commitdiff | tree | snapshot
2018-03-16 Paul BauerOnly free topology when allocated commit | commitdiff | tree | snapshot
2018-03-16 Aleksei IupinovAdd a basic TPI sanity test commit | commitdiff | tree | snapshot
2018-03-16 Aleksei IupinovStop gmx_feenableexcept() from returning previous excep... commit | commitdiff | tree | snapshot
2018-03-16 David van der... Split off entropy calculation to separate file. commit | commitdiff | tree | snapshot
2018-03-16 Berk HessCorrect PMF sign error in AWH bias sharing commit | commitdiff | tree | snapshot
2018-03-16 Berk HessFix recent mdrun signaling bug commit | commitdiff | tree | snapshot
2018-03-16 Aleksei IupinovRestore the lost mc_temp check in grompp commit | commitdiff | tree | snapshot
2018-03-15 Berk HessFix virial with external pull potential and MPI commit | commitdiff | tree | snapshot
2018-03-14 Berk HessImprove inter-simulation signaling commit | commitdiff | tree | snapshot
2018-03-14 Mark AbrahamMake a persistent physical node communicator commit | commitdiff | tree | snapshot
2018-03-14 Berk HessFix mdrun signalling with AWH bias sharing commit | commitdiff | tree | snapshot
2018-03-14 Berk HessFix COM pulling with external potential with #ranks>32 commit | commitdiff | tree | snapshot
2018-03-14 Berk HessFix pull bug with geometry=direction-periodic commit | commitdiff | tree | snapshot
2018-03-13 Berk HessAdd AWH fixes to release notes commit | commitdiff | tree | snapshot
2018-03-13 Mark AbrahamAdd more const to uses of t_commrec and t_inputrec commit | commitdiff | tree | snapshot
2018-03-13 Szilárd PállRequire OpenCL 1.2 commit | commitdiff | tree | snapshot
2018-03-13 Berk HessFix AWH ensemble checkpointing commit | commitdiff | tree | snapshot
2018-03-13 Berk HessFix AWH deconvolution when sharing a bias commit | commitdiff | tree | snapshot
2018-03-13 Mark AbrahamIntroduce constrain_shake commit | commitdiff | tree | snapshot
2018-03-13 Szilárd PállFix clang 6.0 with CUDA 9.0 commit | commitdiff | tree | snapshot
2018-03-13 Mark AbrahamMerge "Merge branch release-2018" commit | commitdiff | tree | snapshot
2018-03-12 Szilárd PállAvoid icc-specific -march=core-avx2 flag with gcc/clang commit | commitdiff | tree | snapshot
2018-03-12 Mark AbrahamTest gcc-6 and cuda-9.0 commit | commitdiff | tree | snapshot
2018-03-09 Berk HessCorrect pdb2gmx -missing option commit | commitdiff | tree | snapshot
2018-03-07 Berk HessFix memory leak in PME commit | commitdiff | tree | snapshot
2018-03-06 Szilárd PállExtend "Finding out how to run mdrun better" section commit | commitdiff | tree | snapshot
2018-03-06 Aleksei IupinovIsolate PME GPU spline parameter indexing in inline... commit | commitdiff | tree | snapshot
2018-03-06 Berk HessConvert t_filenm to C++ commit | commitdiff | tree | snapshot
2018-03-06 Mark AbrahamMerge branch release-2018 commit | commitdiff | tree | snapshot
2018-03-06 Mark AbrahamFixed dvdlambda for SHAKE + FE commit | commitdiff | tree | snapshot
2018-03-06 Berk HessMake multi-atom TPI reproducible commit | commitdiff | tree | snapshot
2018-03-05 Viveca LindahlAdd checks for non-null log file pointer in AWH commit | commitdiff | tree | snapshot
2018-03-05 Berk HessWork around gcc bug with group kernel tables commit | commitdiff | tree | snapshot
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