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Merge "Merge branch release-5-0"
[alexxy/gromacs.git] / src /
2015-01-17 Teemu MurtolaMerge "Merge branch release-5-0" tree | commitdiff
2015-01-16 Szilard PallImprove and clarify mdrun behavior with nsteps<0 tree | commitdiff
2015-01-15 Mark AbrahamMerge branch release-5-0 tree | commitdiff
2015-01-15 Berk HessFix allocation issue with VV integrator tree | commitdiff
2015-01-14 Mark AbrahamFix and suppress warnings on BlueGene/Q tree | commitdiff
2015-01-14 Mark AbrahamRefactor OpenMP initialization tree | commitdiff
2015-01-14 Mark AbrahamRemove temporary symlinks from pre-5.0 tool names tree | commitdiff
2015-01-09 Mark AbrahamRemove mdrun -testverlet tree | commitdiff
2015-01-08 Teemu MurtolaRefactor logic for finding share/top/ files tree | commitdiff
2015-01-08 Mark AbrahamHandle ivec* correctly in DD error message tree | commitdiff
2015-01-08 Mark AbrahamFix floating-point exception tree | commitdiff
2015-01-08 Teemu MurtolaClosed some .xvg files that were being left open tree | commitdiff
2015-01-07 Teemu MurtolaCustom program context for unit tests tree | commitdiff
2015-01-07 Teemu MurtolaSplit unit test init from testoptions.cpp tree | commitdiff
2015-01-06 Teemu MurtolaUse analysis nbsearch for surface area calculation tree | commitdiff
2015-01-06 Teemu MurtolaUse xvgrclose() for files opened with xvgropen() tree | commitdiff
2015-01-05 Teemu MurtolaSupport subset of rvec array as input for analysis... tree | commitdiff
2015-01-05 Teemu MurtolaMinimal C++ replacement for rvec tree | commitdiff
2015-01-05 Teemu MurtolaClarify GMX_MPI management tree | commitdiff
2015-01-05 Roland SchulzEnable fp-exceptions tree | commitdiff
2015-01-03 Teemu MurtolaMinor selection clarifications tree | commitdiff
2015-01-03 Teemu MurtolaFix crash with 'z of ...' within an expression tree | commitdiff
2015-01-02 Teemu MurtolaUpdate copyright year in copyrite.cpp tree | commitdiff
2014-12-28 Teemu MurtolaConvert gmx-insert-molecules into proper C++ module tree | commitdiff
2014-12-28 Teemu MurtolaAdd helper for generic C++ command-line modules tree | commitdiff
2014-12-22 Berk HessFixed pbc=xy + 2 walls + Verlet scheme tree | commitdiff
2014-12-22 Berk HessFix bug FE + GPU + 2/3D domain decomposition tree | commitdiff
2014-12-18 Teemu MurtolaRework gmx-solvate to use analysis nbsearch tree | commitdiff
2014-12-17 Teemu MurtolaMake 'gmx sasa' calculation thread-safe tree | commitdiff
2014-12-17 Roland SchulzMerge "Merge branch 'release-5-0'" tree | commitdiff
2014-12-17 Roland SchulzFix cppcheck-1.67 warnings tree | commitdiff
2014-12-16 Teemu MurtolaMake 'gmx sasa' volume computation translation-invariant tree | commitdiff
2014-12-16 Mark AbrahamMove code to prepare for GPU interface rework tree | commitdiff
2014-12-15 Mark AbrahamMerge branch 'release-5-0' tree | commitdiff
2014-12-15 Mark AbrahamRemoving iteration + constraints framework tree | commitdiff
2014-12-15 Mark AbrahamFix constraints checks in grompp tree | commitdiff
2014-12-15 Mark AbrahamMerge "Merge release-4-6 into release-5-0" into release-5-0 tree | commitdiff
2014-12-14 Teemu MurtolaC++ interface for surface area calculation tree | commitdiff
2014-12-13 Roland SchulzUse bitmask for bonded tree | commitdiff
2014-12-13 Mark AbrahamRemove heuristic group-scheme neighbour-list updates tree | commitdiff
2014-12-13 Mark AbrahamFix latent bug in OpenMP initialization tree | commitdiff
2014-12-12 Mark AbrahamAdd StringFormatter and formatAndJoin to stringutil tree | commitdiff
2014-12-11 Teemu MurtolaConvert gmx rdf to the C++ framework tree | commitdiff
2014-12-11 Mark AbrahamMerge release-4-6 into release-5-0 tree | commitdiff
2014-12-11 Berk HessAdded grompp error for pulling to negative distance tree | commitdiff
2014-12-10 Szilard PallFix nstep command line override print tree | commitdiff
2014-12-10 Teemu MurtolaFix misc. analysis neighborhood search issues tree | commitdiff
2014-12-09 Teemu MurtolaTrack locations for selection parsing products tree | commitdiff
2014-12-09 Berk HessFix recent bug with trilinic 1D DD tree | commitdiff
2014-12-09 Carsten KutznerMake tune_pme understand the "-nsteps" option. Fixes... tree | commitdiff
2014-12-08 Mark AbrahamMerge "Merge release-5-0 into master" tree | commitdiff
2014-12-08 Teemu MurtolaRectangular grid for analysis nbsearch tree | commitdiff
2014-12-08 Berk HessFixed pull coord init with rate!=0, t_start!=0 tree | commitdiff
2014-12-08 Mark AbrahamFix group-scheme bug with changing LJ parameters in FE tree | commitdiff
2014-12-08 Berk HessAdded PBC note to comm-mode=angular warning tree | commitdiff
2014-12-08 Mark AbrahamAdd basic GPU support for gmx tune-pme tree | commitdiff
2014-12-07 Roland SchulzMerge release-5-0 into master tree | commitdiff
2014-12-06 Teemu MurtolaSimplify analysisdata parallelism model tree | commitdiff
2014-12-05 Jiri KrausAdd optional NVIDIA Management Library (NVML) Integration tree | commitdiff
2014-12-05 Mark AbrahamClean up non-PME part of ewald module tree | commitdiff
2014-12-05 Mark AbrahamMake mdrun print the list of compatible GPUs tree | commitdiff
2014-12-05 Mark AbrahamMove threading support into listed-forces module tree | commitdiff
2014-12-05 Mark AbrahamCreated do_force_listed and moved code to the module tree | commitdiff
2014-12-05 Berk HessMake domdec a proper module tree | commitdiff
2014-12-05 Berk HessClarified grompp pull error messages tree | commitdiff
2014-12-05 Teemu MurtolaImprove selection parsing error reporting tree | commitdiff
2014-12-05 Berk HessAvoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV tree | commitdiff
2014-12-05 Teemu MurtolaNon-periodic nbsearch with grid based on bounding box tree | commitdiff
2014-12-02 Teemu MurtolaAdd 'gmx pairdist' tool as partial g_mindist replacement tree | commitdiff
2014-12-02 Teemu MurtolaAnalysis grid nbsearch for more cases tree | commitdiff
2014-12-01 Berk HessAdded warning for unnecessary soft-core tree | commitdiff
2014-11-29 Teemu MurtolaBasic support for 'z of ...' selections tree | commitdiff
2014-11-29 Szilárd PállAdd kernel and compiler suport for CC 3.7 devices tree | commitdiff
2014-11-28 Teemu MurtolaClarify memory management for selection values tree | commitdiff
2014-11-28 Teemu MurtolaHelper function for grouping selection positions tree | commitdiff
2014-11-28 David van der SpoelFixes recently introduced bug in gmx analyze. tree | commitdiff
2014-11-27 Mark AbrahamConvert remaining callers of do_force to C++ tree | commitdiff
2014-11-27 Mark AbrahamRemove use of interaction_mask_indices on BG/Q tree | commitdiff
2014-11-27 Mark AbrahamMerge branch release-4-6 into release-5-0 tree | commitdiff
2014-11-27 Teemu MurtolaClean up gmx solvate tree | commitdiff
2014-11-27 Teemu MurtolaPort gmx-solvate tests to use CommandLineTestBase tree | commitdiff
2014-11-27 Mark AbrahamMerge "Merge release-5-0 into master" tree | commitdiff
2014-11-27 Teemu MurtolaMore control over file backups tree | commitdiff
2014-11-27 Teemu MurtolaFurther insert-molecules cleanup tree | commitdiff
2014-11-26 Christoph JunghansMerge release-5-0 into master tree | commitdiff
2014-11-26 Teemu MurtolaConvert surface area calculation to C++ tree | commitdiff
2014-11-26 Teemu MurtolaAdd some unit tests for surface area calculation tree | commitdiff
2014-11-26 Mark AbrahamFix trjconv modifying fr.time unnecessarily tree | commitdiff
2014-11-26 Ake SandgrenFix problem with mixed affinity mask on different nodes. tree | commitdiff
2014-11-26 Berk HessFixed triclinic 1xNx1 domain decomposition tree | commitdiff
2014-11-26 Roland SchulzMerge release-5-0 into master tree | commitdiff
2014-11-26 Mark AbrahamMove code to domdec module folder tree | commitdiff
2014-11-25 Berk HessFixed twin-range + freeze + constraints tree | commitdiff
2014-11-24 Berk HessAvoid NaN in rlist buffer calculation tree | commitdiff
2014-11-24 Magnus LundborgWhen writing TNG the input must contain molecule data. tree | commitdiff
2014-11-24 David van der SpoelAdded warnings for ewald-geometry and surface-epsilon tree | commitdiff
2014-11-23 Roland SchulzSet GMX_SIMD to MIC for Xeon Phi tree | commitdiff
2014-11-17 Szilárd PállAllow increasing CUDA thread block size tree | commitdiff
2014-11-14 Teemu MurtolaRefactor position-evaluated selection keyword handling tree | commitdiff
2014-11-14 Szilárd PállStart nvprof profiling at counter reset tree | commitdiff
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