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alexxy/gromacs.git
2018-08-21 Szilárd PállRequest flushing denorms to zero in OpenCL commit | commitdiff | tree | snapshot
2018-08-21 Berk HessEnsure domains are large enough for atom motion commit | commitdiff | tree | snapshot
2018-08-21 Berk HessFixed mdrun segv with QM/MM ONIOM scheme commit | commitdiff | tree | snapshot
2018-08-20 Berk HessRefactor calc_verlet_buffer_size() commit | commitdiff | tree | snapshot
2018-08-20 Szilárd PállDisable single compilation unit with CUDA 9.0 commit | commitdiff | tree | snapshot
2018-08-20 Berk HessFix Verlet buffer estimate with BD commit | commitdiff | tree | snapshot
2018-08-20 Berk HessFix assertion failure in CG commit | commitdiff | tree | snapshot
2018-08-20 Berk HessReally fix CG with multiple domains commit | commitdiff | tree | snapshot
2018-08-18 Berk HessAdd check for pull group PBC to grompp commit | commitdiff | tree | snapshot
2018-08-15 Szilárd PállImprove GPU detection sanity check error message commit | commitdiff | tree | snapshot
2018-08-14 Mark AbrahamFix enforced rotation energy output commit | commitdiff | tree | snapshot
2018-08-14 Erik LindahlFix SIMD anyTrue bug, and add better unit test commit | commitdiff | tree | snapshot
2018-08-06 Kevin BoydFix gmx solvate topology updating commit | commitdiff | tree | snapshot
2018-08-01 Paul BauerFix -skip option for gmx rms commit | commitdiff | tree | snapshot
2018-07-31 Kevin BoydReport up to date hwloc version information commit | commitdiff | tree | snapshot
2018-07-30 Mark AbrahamFix CG with multiple domains commit | commitdiff | tree | snapshot
2018-07-30 Szilárd PállImprove the robustness of the nvcc CMake check commit | commitdiff | tree | snapshot
2018-07-30 Szilárd PállFix nvcc host compiler check triggering commit | commitdiff | tree | snapshot
2018-07-30 Paul BauerFix bfactor output commit | commitdiff | tree | snapshot
2018-07-29 Szilárd PállCorrections to the user guide mdrun perf section commit | commitdiff | tree | snapshot
2018-07-29 Kevin BoydFixed syntax error in make_gromos_rtp.py commit | commitdiff | tree | snapshot
2018-07-18 Mark AbrahamFix pre-submit matrix commit | commitdiff | tree | snapshot
2018-06-14 Mark AbrahamUpdated to prepare for 2018.3 release commit | commitdiff | tree | snapshot
2018-06-14 Mark AbrahamVersion 2018.2 commit | commitdiff | tree | snapshot
2018-06-13 Mark AbrahamFix premature reporting of action when GPUs are not... commit | commitdiff | tree | snapshot
2018-06-13 Mark AbrahamUpdate top-level README commit | commitdiff | tree | snapshot
2018-06-13 Mark AbrahamFixed documentation typo commit | commitdiff | tree | snapshot
2018-06-12 Berk HessAdd AWH continuation consistency checking commit | commitdiff | tree | snapshot
2018-06-12 Mark AbrahamMore fixes to suit gcc 8 for double build commit | commitdiff | tree | snapshot
2018-06-12 Szilárd PállAlso issue OMP_NUM_THREADS reading note to the log commit | commitdiff | tree | snapshot
2018-06-12 Viveca LindahlChanged histogram check interval for multidimensional... commit | commitdiff | tree | snapshot
2018-06-12 Berk HessAdd fatal error for inconsistent graph commit | commitdiff | tree | snapshot
2018-06-12 Berk HessAvoid COM removal moving frozen atoms commit | commitdiff | tree | snapshot
2018-06-12 Berk HessRemove constraint v correction for frozen atoms commit | commitdiff | tree | snapshot
2018-06-08 Paul BauerFix gmx solvate with multiple solvent molecule types commit | commitdiff | tree | snapshot
2018-06-06 Berk HessFix MPI inconsistency in EM after constraint failure commit | commitdiff | tree | snapshot
2018-06-06 Viveca LindahlMake sure that the value of awh-nsamples-update is... commit | commitdiff | tree | snapshot
2018-06-06 Erik LindahlUse default CMake path variables commit | commitdiff | tree | snapshot
2018-06-06 Paul BauerFix PQR file output commit | commitdiff | tree | snapshot
2018-06-06 Erik LindahlBump GMX_BUILD_OWN_FFTW to 3.3.8 to avoid bugs commit | commitdiff | tree | snapshot
2018-06-05 Mark AbrahamFixed enemat when .edr had no matching energy groups commit | commitdiff | tree | snapshot
2018-06-05 Mark AbrahamImproved docs for gmx mindist -pi commit | commitdiff | tree | snapshot
2018-06-04 Berk HessFix segv in AWH error message commit | commitdiff | tree | snapshot
2018-05-30 Paul BauerDisallow use of empty box information in solvent files commit | commitdiff | tree | snapshot
2018-05-22 Aleksei IupinovRemove unused results of cudaStreamQuery() commit | commitdiff | tree | snapshot
2018-05-21 Roland SchulzFix illegal instruction error on KNL commit | commitdiff | tree | snapshot
2018-05-03 Berk HessEnable SIMD version of update commit | commitdiff | tree | snapshot
2018-04-24 Berk HessFix indexing issue in the pull code commit | commitdiff | tree | snapshot
2018-04-18 Paul BauerRemove obsolete variable prec gro file output commit | commitdiff | tree | snapshot
2018-04-10 Aleksei IupinovPrevent OpenCL timing memory leak commit | commitdiff | tree | snapshot
2018-04-03 Mark AbrahamRemove leftover mention of twin-range scheme commit | commitdiff | tree | snapshot
2018-04-03 Berk HessChange warninp filenm to std::string 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 Mark AbrahamUpdated to prepare for 2018.2 release 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 Aleksei IupinovClarify the mdrun GPU options docs commit | commitdiff | tree | snapshot
2018-03-19 Mark AbrahamFix VSX SIMD with gcc 8 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
2018-03-15 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 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 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 Szilárd PállFix clang 6.0 with CUDA 9.0 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
2018-03-06 Szilárd PállExtend "Finding out how to run mdrun better" section 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 Szilárd PállAdd to the contributor section 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
2018-02-27 Mark AbrahamFix GPU utils test commit | commitdiff | tree | snapshot
2018-02-26 Mark AbrahamPermit define .mdp field to assign values 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
2018-02-21 Szilárd PállSwitch pre-submit CUDA 8.0 test to 9.0 commit | commitdiff | tree | snapshot
2018-02-20 Szilárd PállAvoid aborting mdrun when GPU sanity check detects... commit | commitdiff | tree | snapshot
2018-02-16 Mark AbrahamMerge branch release-2016 into release-2018 commit | commitdiff | tree | snapshot
2018-02-16 Mark AbrahamBumped patch version for next release commit | commitdiff | tree | snapshot
2018-02-16 Berk HessCorrect multisim MPI barrier commit | commitdiff | tree | snapshot
2018-02-16 Aleksei IupinovFix PME for large systems with Fermi GPUs commit | commitdiff | tree | snapshot
2018-02-16 Mark AbrahamVersion 2016.5 commit | commitdiff | tree | snapshot
2018-02-15 Aleksei IupinovAdd the missing comma in the quote commit | commitdiff | tree | snapshot
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