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Fix small leaks in do_md cleanup
[alexxy/gromacs.git] / src /
2018-12-26 Kevin BoydFix small leaks in do_md cleanup tree | commitdiff
2018-12-26 Christian Blaumdspan - basic_mdspan and mdspan declaration tree | commitdiff
2018-12-22 David van der SpoelRevert "Removed t_topology from gmx msd" tree | commitdiff
2018-12-21 Berk HessImprove nbnxn cjFromCi() function tree | commitdiff
2018-12-21 Kevin BoydFree global_stat at end of do_md tree | commitdiff
2018-12-21 Kevin BoydCall wallcycle counter cleanup function tree | commitdiff
2018-12-21 Kevin BoydFix leak in legacymdrunoptions tree | commitdiff
2018-12-21 Kevin BoydFix small leak in forcerec tree | commitdiff
2018-12-20 Christian Blaumdspan - basic accessor policy tree | commitdiff
2018-12-20 Christian Blaumdspan - mapping for right layout tree | commitdiff
2018-12-20 David van der SpoelRemoved t_topology from gmx msd tree | commitdiff
2018-12-19 Paul BauerMerge "Merge release-2019 branch into master" tree | commitdiff
2018-12-18 Szilárd PállMerge release-2019 branch into master tree | commitdiff
2018-12-18 Berk HessUse std::vector in LINCS tree | commitdiff
2018-12-17 Szilárd PállFix GMX_BUILD_OWN_FFTW_URL CMake cache entry type tree | commitdiff
2018-12-17 Kevin BoydFix memory leaks in ns cleanup tree | commitdiff
2018-12-17 Kevin BoydFix memory leak at end of do_md tree | commitdiff
2018-12-14 Berk HessFixed nullptr derefence in LINCS error tree | commitdiff
2018-12-14 Berk HessFix LINCS triangle constraining with OpenMP tree | commitdiff
2018-12-13 Szilárd PállAvoid spurious timing in bonded GPU launch subcounter tree | commitdiff
2018-12-12 Berk HessTemporary fix for OpenCL PME gather tree | commitdiff
2018-12-12 Szilárd PállImprove DLB report/note tree | commitdiff
2018-12-11 Szilárd PállTweak the bonded GPU energy copy/wait operations tree | commitdiff
2018-12-11 Berk HessFix update groups with 2D/3D DLB tree | commitdiff
2018-12-11 Berk HessMake large PME grids work on GPU tree | commitdiff
2018-12-10 Paul BauerUse more const references in topology code tree | commitdiff
2018-12-10 Paul BauerDisable gmxapi by default tree | commitdiff
2018-12-10 Mark AbrahamMake only mdrun report process ID tree | commitdiff
2018-12-10 Pascal MerzFailproof signal conversion tree | commitdiff
2018-12-06 boristimUpdates to do_dssp tree | commitdiff
2018-12-06 Szilárd PállAdd Bonded GPU launch overhead cycle subcounter tree | commitdiff
2018-12-06 Szilárd PállSwap the order of GPU bonded and nonbonded launch tree | commitdiff
2018-12-06 Szilárd PállFix conditional in nonlocal nbnxn GPU work skipping tree | commitdiff
2018-12-06 Szilárd PállSplit nbnxn input copy and kernel launch tree | commitdiff
2018-12-05 Szilárd PállCorrect thread count in the PME GPU reduction tree | commitdiff
2018-12-05 David van der SpoelAdded new testing code for normal mode analysis. tree | commitdiff
2018-12-04 David van der SpoelSmall update to mdrun tests. tree | commitdiff
2018-12-04 Christian Blaumdspan - extents of multidimensional arrays. tree | commitdiff
2018-12-04 David van der SpoelRemoved gmx morph tree | commitdiff
2018-12-04 David van der SpoelRemoved gmx dyndom tree | commitdiff
2018-12-04 David van der SpoelRemoved gmx anadock tree | commitdiff
2018-12-03 Mark AbrahamMove responsibility for PME reduction to its module tree | commitdiff
2018-12-03 Paul BauerFix energy history reading tree | commitdiff
2018-11-29 Magnus LundborgMake pull with COM from previous step work with MPI tree | commitdiff
2018-11-28 Paul BauerFix gcc-8 warnings tree | commitdiff
2018-11-28 Mark AbrahamIntroduce GpuBonded tree | commitdiff
2018-11-27 Szilárd PállAdd tweaks to support ARMPL for FFTs tree | commitdiff
2018-11-26 Paul BauerFix newline printing in -v output tree | commitdiff
2018-11-26 Berk HessFix FP exception in pull code tree | commitdiff
2018-11-26 Mark AbrahamClean up initial log output tree | commitdiff
2018-11-22 Mark AbrahamIntroduce PpForceWorkload tree | commitdiff
2018-11-22 Mark AbrahamMerge "Merge branch 'release-2019'" tree | commitdiff
2018-11-22 Christian Blaumdspan - basic infrastructure tree | commitdiff
2018-11-21 David van der SpoelMerge branch 'release-2019' tree | commitdiff
2018-11-21 Paul BauerMerge branch release-2018 into release-2019 tree | commitdiff
2018-11-20 M. Eric IrrgangBump gmxapi version number for 2020 development cycle. tree | commitdiff
2018-11-20 Mark AbrahamPartial revert of "Fix inefficient shell minimization" tree | commitdiff
2018-11-20 Mark AbrahamMerge "Merge release-2019 into master" tree | commitdiff
2018-11-19 Joe Jordanfix unused variable warning from gmxapi compilation tree | commitdiff
2018-11-19 Mark AbrahamFix inefficient shell minimization tree | commitdiff
2018-11-18 David van der SpoelAdded citation for new analysis functionality. tree | commitdiff
2018-11-16 Roland SchulzMerge release-2019 into master tree | commitdiff
2018-11-16 M. Eric IrrgangExpand gmxapi testing to include thread-MPI. tree | commitdiff
2018-11-16 M. Eric IrrgangConvert unhelpful assertion to better documentation. tree | commitdiff
2018-11-16 M. Eric IrrgangRemove extraneous CMake config. tree | commitdiff
2018-11-16 Berk Hessgrompp now checks tau-p>=2*tau-t with NH+PR tree | commitdiff
2018-11-15 Mark AbrahamFix checkpoint restart of tpr with infinite step count tree | commitdiff
2018-11-15 Paul BauerRework GMXAPI tests tree | commitdiff
2018-11-15 Mark AbrahamRelax arbitrary tolerance on rerun test tree | commitdiff
2018-11-14 Mark AbrahamFix OpenCL mdrun from installed path tree | commitdiff
2018-11-14 Alan GrayAdded Alan and Jon to List of Contributers tree | commitdiff
2018-11-14 Mark AbrahamMore warning suppressions for QMMM code tree | commitdiff
2018-11-14 M. Eric IrrgangNote GMXAPI CMake variables and build targets. tree | commitdiff
2018-11-13 Paul BauerAdd cool quote tree | commitdiff
2018-11-12 Joe JordanAdd coolquotes tree | commitdiff
2018-11-11 Kevin BoydAdd testing utility for in-place modification of input... tree | commitdiff
2018-11-11 Viacheslav BolnykhFixing segfault in parallel MiMiC QM/MM runs tree | commitdiff
2018-11-11 David van der SpoelFix entropy calculation in gmx anaeig tree | commitdiff
2018-11-09 Mark AbrahamDisabled FPE checking for non-release builds tree | commitdiff
2018-11-09 David van der SpoelChange get_atom_index to allow multiple molecules. tree | commitdiff
2018-11-08 Paul BauerGive error when rerun with identical file names tree | commitdiff
2018-11-08 Paul BauerIssue fatal error if checkpoint does not suit the .tpr tree | commitdiff
2018-11-08 Paul BauerActually fix gmx helix segmentation fault tree | commitdiff
2018-11-08 Berk HessFix bug with DD for dims without PBC tree | commitdiff
2018-11-07 Mark AbrahamSuppress clang warnings about QMMM code tree | commitdiff
2018-11-07 Szilárd PállEliminate macro that expands to variable in PME GPU tree | commitdiff
2018-11-07 Szilárd PállEnsure minimum exec width of the PME OpenCL kernels tree | commitdiff
2018-11-07 Paul BauerAdd global directory for simulation test inputs tree | commitdiff
2018-11-05 Mark AbrahamMake PME OpenCL enabled only for AMD devices tree | commitdiff
2018-11-05 Mark AbrahamRemove source file with no content tree | commitdiff
2018-11-05 Paul BauerMake QM/MM code always compile tree | commitdiff
2018-11-05 Alexey ShvetsovDisable -Wno-missing-prototypes tree | commitdiff
2018-11-05 Paul BauerFix formatting issue tree | commitdiff
2018-11-02 Mark AbrahamQuiet unused variable warnings tree | commitdiff
2018-11-01 Berk HessFix broken update groups tree | commitdiff
2018-11-01 M. Eric IrrgangFully define symbols in restraintpotential.h tree | commitdiff
2018-11-01 M. Eric IrrgangAdd missing blame for restraint module files. tree | commitdiff
2018-10-31 Berk HessLimit auto assignment of bondeds to GPUs tree | commitdiff
2018-10-31 Berk HessPin important buffers in CUDA bondeds tree | commitdiff
2018-10-31 Jonathan VincentAdd CUDA bonded kernels tree | commitdiff
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