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alexxy/gromacs.git
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 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 AbrahamMerge "Merge branch release-2018" 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 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
2018-03-05 Aleksei IupinovStop using custom FindOpenCL.cmake, per TODO commit | commitdiff | tree | snapshot
2018-03-05 Aleksei IupinovCorrect the nbnxn_gpu_compile_kernels() docs commit | commitdiff | tree | snapshot
2018-03-05 Berk HessLeave nullptr opt in t_filenm commit | commitdiff | tree | snapshot
2018-03-05 Szilárd PállAdd to the contributor section commit | commitdiff | tree | snapshot
2018-03-02 Berk HessFix cppcheck warning commit | commitdiff | tree | snapshot
2018-03-02 Aleksei IupinovMake TPI use double precision exp commit | commitdiff | tree | snapshot
2018-03-02 Berk HessFix AWH bias-sharing with parallel simulation commit | commitdiff | tree | snapshot
2018-03-01 Berk HessDetect AMD SMT topology commit | commitdiff | tree | snapshot
2018-03-01 Berk HessFix mdrun multisim with separate PME ranks commit | commitdiff | tree | snapshot
2018-02-28 Mark AbrahamMoved and removed constraint code commit | commitdiff | tree | snapshot
2018-02-28 Mark AbrahamReorganized constraint code commit | commitdiff | tree | snapshot
2018-02-27 Aleksei IupinovMerge branch 'release-2018' commit | commitdiff | tree | snapshot
2018-02-27 Mark AbrahamFix GPU utils test commit | commitdiff | tree | snapshot
2018-02-26 Paul BauerChange TNG file opening commit | commitdiff | tree | snapshot
2018-02-26 Mark AbrahamPermit define .mdp field to assign values commit | commitdiff | tree | snapshot
2018-02-26 Aleksei IupinovAdvice users on infinite output of TPI commit | commitdiff | tree | snapshot
2018-02-26 Mark AbrahamOrganize for recording 2016-era release notes and add... commit | commitdiff | tree | snapshot
2018-02-23 Berk HessFix md integrator with Nose-Hoover coupling commit | commitdiff | tree | snapshot
2018-02-22 Berk HessSimplify mdrun tMPI thread spawning commit | commitdiff | tree | snapshot
2018-02-21 Mark AbrahamEnhanced docs of pimpl pointer helper commit | commitdiff | tree | snapshot
2018-02-21 Szilárd PállSwitch pre-submit CUDA 8.0 test to 9.0 commit | commitdiff | tree | snapshot
2018-02-20 Aleksei IupinovRemove unused OpenCL debug buffer commit | commitdiff | tree | snapshot
2018-02-20 Szilárd PállAvoid aborting mdrun when GPU sanity check detects... commit | commitdiff | tree | snapshot
2018-02-19 Mark AbrahamRemove cycle suppression commit | commitdiff | tree | snapshot
2018-02-19 Mark AbrahamDisallowed change of ensemble for checkpoint restart commit | commitdiff | tree | snapshot
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