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Fixed bug reporting initial DLB state
[alexxy/gromacs.git] / src /
2018-09-02 Kevin BoydFixed bug reporting initial DLB state tree | commitdiff
2018-08-24 Mark AbrahamFix build without TNG tree | commitdiff
2018-08-22 Paul BauerFix trjconv when running without a structure file tree | commitdiff
2018-08-22 Berk HessFix missing interactions with GPU and DD tree | commitdiff
2018-08-22 Mark AbrahamPermit PME on GPUs only for dynamical integrators tree | commitdiff
2018-08-21 Szilárd PállRequest flushing denorms to zero in OpenCL tree | commitdiff
2018-08-21 Berk HessEnsure domains are large enough for atom motion tree | commitdiff
2018-08-21 Berk HessFixed mdrun segv with QM/MM ONIOM scheme tree | commitdiff
2018-08-20 Berk HessRefactor calc_verlet_buffer_size() tree | commitdiff
2018-08-20 Berk HessFix Verlet buffer estimate with BD tree | commitdiff
2018-08-20 Berk HessFix assertion failure in CG tree | commitdiff
2018-08-20 Berk HessReally fix CG with multiple domains tree | commitdiff
2018-08-18 Berk HessAdd check for pull group PBC to grompp tree | commitdiff
2018-08-15 Szilárd PállImprove GPU detection sanity check error message tree | commitdiff
2018-08-14 Mark AbrahamFix enforced rotation energy output tree | commitdiff
2018-08-14 Erik LindahlFix SIMD anyTrue bug, and add better unit test tree | commitdiff
2018-08-06 Kevin BoydFix gmx solvate topology updating tree | commitdiff
2018-08-01 Paul BauerFix -skip option for gmx rms tree | commitdiff
2018-07-31 Kevin BoydReport up to date hwloc version information tree | commitdiff
2018-07-30 Mark AbrahamFix CG with multiple domains tree | commitdiff
2018-07-30 Paul BauerFix bfactor output tree | commitdiff
2018-06-13 Mark AbrahamFix premature reporting of action when GPUs are not... tree | commitdiff
2018-06-12 Berk HessAdd AWH continuation consistency checking tree | commitdiff
2018-06-12 Mark AbrahamMore fixes to suit gcc 8 for double build tree | commitdiff
2018-06-12 Szilárd PállAlso issue OMP_NUM_THREADS reading note to the log tree | commitdiff
2018-06-12 Viveca LindahlChanged histogram check interval for multidimensional... tree | commitdiff
2018-06-12 Berk HessAdd fatal error for inconsistent graph tree | commitdiff
2018-06-12 Berk HessAvoid COM removal moving frozen atoms tree | commitdiff
2018-06-12 Berk HessRemove constraint v correction for frozen atoms tree | commitdiff
2018-06-08 Paul BauerFix gmx solvate with multiple solvent molecule types tree | commitdiff
2018-06-06 Berk HessFix MPI inconsistency in EM after constraint failure tree | commitdiff
2018-06-06 Viveca LindahlMake sure that the value of awh-nsamples-update is... tree | commitdiff
2018-06-06 Erik LindahlUse default CMake path variables tree | commitdiff
2018-06-06 Paul BauerFix PQR file output tree | commitdiff
2018-06-06 Erik LindahlBump GMX_BUILD_OWN_FFTW to 3.3.8 to avoid bugs tree | commitdiff
2018-06-05 Mark AbrahamFixed enemat when .edr had no matching energy groups tree | commitdiff
2018-06-05 Mark AbrahamImproved docs for gmx mindist -pi tree | commitdiff
2018-06-04 Berk HessFix segv in AWH error message tree | commitdiff
2018-05-30 Paul BauerDisallow use of empty box information in solvent files tree | commitdiff
2018-05-22 Aleksei IupinovRemove unused results of cudaStreamQuery() tree | commitdiff
2018-05-21 Roland SchulzFix illegal instruction error on KNL tree | commitdiff
2018-05-03 Berk HessEnable SIMD version of update tree | commitdiff
2018-04-24 Berk HessFix indexing issue in the pull code tree | commitdiff
2018-04-18 Paul BauerRemove obsolete variable prec gro file output tree | commitdiff
2018-04-10 Aleksei IupinovPrevent OpenCL timing memory leak tree | commitdiff
2018-04-03 Berk HessChange warninp filenm to std::string tree | commitdiff
2018-03-27 Mark AbrahamMore gcc-8 fixes for POWER 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
2018-03-19 Mark AbrahamFix VSX SIMD with gcc 8 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
2018-03-15 Berk HessFix virial with external pull potential and MPI tree | commitdiff
2018-03-14 Berk HessImprove inter-simulation signaling tree | commitdiff
2018-03-14 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 Berk HessFix AWH ensemble checkpointing tree | commitdiff
2018-03-13 Berk HessFix AWH deconvolution when sharing a bias tree | commitdiff
2018-03-09 Berk HessCorrect pdb2gmx -missing option tree | commitdiff
2018-03-06 Mark AbrahamFixed dvdlambda for SHAKE + FE tree | commitdiff
2018-03-06 Berk HessMake multi-atom TPI reproducible tree | commitdiff
2018-03-05 Viveca LindahlAdd checks for non-null log file pointer in AWH tree | commitdiff
2018-03-05 Berk HessWork around gcc bug with group kernel tables tree | commitdiff
2018-03-05 Szilárd PállAdd to the contributor section tree | commitdiff
2018-03-02 Berk HessFix AWH bias-sharing with parallel simulation tree | commitdiff
2018-03-01 Berk HessDetect AMD SMT topology tree | commitdiff
2018-03-01 Berk HessFix mdrun multisim with separate PME ranks tree | commitdiff
2018-02-27 Mark AbrahamFix GPU utils test tree | commitdiff
2018-02-26 Mark AbrahamPermit define .mdp field to assign values tree | commitdiff
2018-02-23 Berk HessFix md integrator with Nose-Hoover coupling tree | commitdiff
2018-02-20 Szilárd PállAvoid aborting mdrun when GPU sanity check detects... tree | commitdiff
2018-02-16 Mark AbrahamMerge branch release-2016 into release-2018 tree | commitdiff
2018-02-16 Berk HessCorrect multisim MPI barrier tree | commitdiff
2018-02-16 Aleksei IupinovFix PME for large systems with Fermi GPUs tree | commitdiff
2018-02-15 Aleksei IupinovAdd the missing comma in the quote tree | commitdiff
2018-02-14 Mark AbrahamMerge branch release-2016 into release-2018 tree | commitdiff
2018-02-14 Berk HessFix range bug in add_selection_groups in tngio.cpp tree | commitdiff
2018-02-14 Mark AbrahamFix bug in checkpoint error checking tree | commitdiff
2018-02-14 Berk HessFix grompp net charge check tree | commitdiff
2018-02-14 Berk HessFix grompp net charge check tree | commitdiff
2018-02-13 Mark AbrahamUse death test only when supported tree | commitdiff
2018-02-08 Mark AbrahamUse more portable python shebangs tree | commitdiff
2018-02-08 Mark AbrahamMerge "Merge branch release-2016 into release-2018... tree | commitdiff
2018-02-08 Mark AbrahamMerge branch release-2016 into release-2018 tree | commitdiff
2018-02-08 Berk HessUse SIMD bondeds without perturbed interactions tree | commitdiff
2018-02-08 Berk HessAllow bonds with distance=0 tree | commitdiff
2018-02-06 Aleksei IupinovZero unused values to silence the warning tree | commitdiff
2018-02-06 Mark AbrahamPrevent log file energy average printing dividing by... tree | commitdiff
2018-02-06 Mark AbrahamUse isfinite unambiguously tree | commitdiff
2018-02-06 Aleksei IupinovOnly setup Ewald in the generic group kernel if it... tree | commitdiff
2018-02-05 Berk HessSet cutoff modifiers in forcerec tree | commitdiff
2018-02-05 Berk HessFix assertion failure in TPI tree | commitdiff
2018-01-19 Roland SchulzAVX512 GCC 5.3 work-around tree | commitdiff
2018-01-18 Berk HessFix COMM removal on part of the system tree | commitdiff
2018-01-18 Berk HessAdd check in grompp to avoid assertion failure tree | commitdiff
2018-01-17 Aleksei IupinovFix box scaling in PME mixed mode tree | commitdiff
2018-01-17 Berk HessRe-enable GPU with walls and 1 energy group tree | commitdiff
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