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Workaround for ICC 19u5 and 20initial
[alexxy/gromacs.git] / src /
2020-01-07 Roland SchulzWorkaround for ICC 19u5 and 20initial tree | commitdiff
2019-12-23 Paul BauerRevert "Fix that tests intended for multiple ranks... tree | commitdiff
2019-12-20 Christian BlauRemove problematic output of gmx angle tree | commitdiff
2019-12-17 Paul BauerFix formatting error tree | commitdiff
2019-12-17 Mark AbrahamFix that tests intended for multiple ranks run that way tree | commitdiff
2019-12-16 Szilárd PállFix the GPU bonded stream with 1 PP + 1 PME rank tree | commitdiff
2019-12-16 Paul BauerFix torsion angle calculation tree | commitdiff
2019-12-13 Paul BauerCheck for using correct hwloc headers and runtime tree | commitdiff
2019-12-10 Mark AbrahamSimplify gmxapi RPATH handling tree | commitdiff
2019-12-06 Christian BlauChange arbitrary units to counts in RMSD distance distr... tree | commitdiff
2019-11-28 Berk HessRemove assertion failure in AWH without initial stage tree | commitdiff
2019-11-26 Berk HessFix issues with AWH with periodic pulling tree | commitdiff
2019-11-25 Christian BlauFix duplicate CONNECT records in pdb files tree | commitdiff
2019-11-18 Berk HessFix intermolecular interactions with DD tree | commitdiff
2019-11-07 Berk HessFix .gro large box writing tree | commitdiff
2019-10-23 Berk HessFix illegal memory access in FE calculations tree | commitdiff
2019-10-09 Berk HessIncrease spc minimization test tolerance tree | commitdiff
2019-10-09 Berk HessFix harmless OpenMP write race tree | commitdiff
2019-10-09 Berk HessFix GPU atom data init timer issue tree | commitdiff
2019-10-09 Berk HessFix random energy and virial with PME on GPU on a PME... tree | commitdiff
2019-10-01 Paul BauerFix chain ID handling in make_ndx tree | commitdiff
2019-10-01 Berk HessAlways output correct kinetic at last step tree | commitdiff
2019-09-30 Berk HessActually fix gmx wham with angle geometries tree | commitdiff
2019-09-27 Mark AbrahamFix gro file output with index groups tree | commitdiff
2019-09-23 Berk HessLimit Zen nbnxm kernel choice to Zen 1 tree | commitdiff
2019-09-21 Berk HessFix incorrect shift forces for CMAP tree | commitdiff
2019-09-02 Berk HessFix incorrect rvdw on GPU with rvdw<rcoulomb tree | commitdiff
2019-08-26 Berk HessFix grompp constraints=all-angles with constraints tree | commitdiff
2019-08-23 Erik LindahlDefault to AVX2_256 SIMD for Zen2 tree | commitdiff
2019-08-20 Berk HessFix missing bonded forces with CUDA GPUs and DD tree | commitdiff
2019-08-06 Mark AbrahamFix for MSVC+CUDA tree | commitdiff
2019-08-02 Berk HessMade gmx disre work with non-consecutively labeled... tree | commitdiff
2019-07-29 Berk HessFix segmentation fault with cosine pulling tree | commitdiff
2019-07-09 David van der SpoelFixed small bug in gmx anaeig tree | commitdiff
2019-07-08 Paul BauerFix issues found by clang-tidy 7 tree | commitdiff
2019-07-02 Paul BauerFix bug in gmx xpm2ps tree | commitdiff
2019-06-19 Szilárd PállDisable PME GPU on Apple OpenCL tree | commitdiff
2019-06-14 Paul BauerMerge branch release-2018 into release-2019 tree | commitdiff
2019-06-12 Paul BauerFix qsort not being defined on Apple Clang tree | commitdiff
2019-06-11 Mark AbrahamInitialize all of gmx_domdec_comm_t tree | commitdiff
2019-06-11 Paul BauerFix residue and molecule indexing in selections tree | commitdiff
2019-06-11 Paul BauerExtend information for gmxcpp syntax error. tree | commitdiff
2019-06-11 Berk HessAllow AWH geometry 'direction' to be periodic tree | commitdiff
2019-06-11 Paul BauerAdd check for too many grid points in hbond tree | commitdiff
2019-06-10 Berk HessFix gmx wham with angle geometries tree | commitdiff
2019-06-05 Berk HessFix reference SIMD memory alignment tree | commitdiff
2019-05-29 Berk HessFix missing intermolecular interactions with DD tree | commitdiff
2019-05-27 Berk HessWork around gcc 7 avx512 bug tree | commitdiff
2019-05-27 Paul BauerAdd more info for wrong line endings tree | commitdiff
2019-05-24 Paul BauerFix PQR formatting tree | commitdiff
2019-05-24 Paul BauerFix membrane embedding tree | commitdiff
2019-05-23 Berk HessFix SHAKE dH/dlambda contributions tree | commitdiff
2019-05-23 Mark AbrahamRevert "Fixed dvdlambda for SHAKE + FE" tree | commitdiff
2019-05-23 Paul BauerAdd check for allocating too many interactions tree | commitdiff
2019-05-02 Paul BauerFix FPE in do_steep tree | commitdiff
2019-04-16 Paul BauerFix off-by-one error in gmx cluster tree | commitdiff
2019-04-16 Berk HessMake mdrun -nsteps work again. tree | commitdiff
2019-04-15 Berk HessFix pdb-related issues tree | commitdiff
2019-04-15 Berk HessDisallow pull geometry direction-periodic with AWH tree | commitdiff
2019-04-13 Mark AbrahamFix self-consistency tests of hwloc data structures tree | commitdiff
2019-04-12 Mark AbrahamImprove warning messages about duplicate definitions tree | commitdiff
2019-04-05 Морозов ДмитрийFixes bug in l-bfgs. tree | commitdiff
2019-04-04 Paul BauerFix segmentation fault with simulated annealing tree | commitdiff
2019-03-28 Szilárd PállBetter document GMX_OPENMP_MAX_THREADS tree | commitdiff
2019-03-27 Roland SchulzFix UB vector usage tree | commitdiff
2019-03-19 Mark AbrahamPrevented FFTW build errors with clang and AVX-512 tree | commitdiff
2019-03-11 Berk HessAdd grompp warning with use of GROMOS FF tree | commitdiff
2019-03-08 Roland SchulzFix ICC warnings tree | commitdiff
2019-03-05 Szilárd PállRelax OpenCL gather kernel barrier on AMD tree | commitdiff
2019-02-27 Jukka MaattaMake OpenCL dummyKernel to require a input parameter tree | commitdiff
2019-02-26 Mark AbrahamAdd new line to trjconv notice to users tree | commitdiff
2019-02-26 Berk HessCorrect grompp index file error message tree | commitdiff
2019-02-20 Berk HessFix mass Delta H double counting tree | commitdiff
2019-02-20 Berk HessFix incorrect LJ repulsion force switching on GPUs tree | commitdiff
2019-02-15 Mark AbrahamImproved diagnostics when PME cannot run on GPUs tree | commitdiff
2019-02-15 Paul BauerFix tune_pme tree | commitdiff
2019-02-15 Berk HessFix mass Delta H double counting tree | commitdiff
2019-02-14 Mark AbrahamFix use of selections referring to index groups tree | commitdiff
2019-02-14 Mark AbrahamRevert changes to implementation of insert-molecules... tree | commitdiff
2019-02-13 Paul BauerMove simulated tempering default setting tree | commitdiff
2019-02-09 Berk HessDisallow rerun with perturbed masses or constraints tree | commitdiff
2019-02-06 Berk HessFix segfault with EM, DD and group scheme tree | commitdiff
2019-02-01 Berk HessFix incorrect LJ repulsion force switching on GPUs tree | commitdiff
2019-01-30 Mark AbrahamMerge remote branch release-2018 into release-2019 tree | commitdiff
2019-01-30 Szilárd PállFix double-increment of GPU NB launch subcounter tree | commitdiff
2019-01-29 Teemu MurtolaAvoid warnings with Apple Clang tree | commitdiff
2019-01-25 Roland SchulzWork-around for ICC bug in simd-tests tree | commitdiff
2019-01-23 Roland SchulzMerge release-2018 into release-2019 tree | commitdiff
2019-01-23 Berk HessFix error with 2D/3D DLB tree | commitdiff
2019-01-21 Mark AbrahamFix trjconv -ndec tree | commitdiff
2019-01-18 Mark AbrahamDisabled internal clFFT when using MSVC with OpenCL tree | commitdiff
2019-01-16 Paul BauerFix memory leak in solvate tree | commitdiff
2019-01-14 Mark AbrahamImprove portability of PME on GPU code tree | commitdiff
2019-01-10 Mark AbrahamAdd more checks for division by zero tree | commitdiff
2019-01-09 Berk HessFix gcc-8 release warnings in tng_io tree | commitdiff
2019-01-08 Mark AbrahamFix trjconv -ndec tree | commitdiff
2019-01-08 Mark AbrahamSimplify reporting of GPU selection tree | commitdiff
2019-01-04 Szilárd PállFix formatting warning tree | commitdiff
2019-01-03 Berk HessFix segmentation fault in DD code tree | commitdiff
2019-01-02 Szilárd PállDo not whitelist the use of OpenCL 1.1 API tree | commitdiff
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