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alexxy/gromacs.git
2020-02-11 Artem ZhmurovFix the nightly failure commit | commitdiff | tree | snapshot
2020-02-08 Artem ZhmurovTemporary disable RVec->float3 conversion test to fix... commit | commitdiff | tree | snapshot
2020-02-06 Artem ZhmurovUse RVec instead of float for x, v and f device buffers commit | commitdiff | tree | snapshot
2020-02-06 Szilárd PállRemove mu_tot from compute_globals() commit | commitdiff | tree | snapshot
2020-02-06 Artem ZhmurovMove DeviceInfo into GPU traits commit | commitdiff | tree | snapshot
2020-02-05 Artem ZhmurovMake OpenCL DeviceVendor into enum class and move to... commit | commitdiff | tree | snapshot
2020-02-05 Artem ZhmurovMove non-bonded initialization out of the forcerec commit | commitdiff | tree | snapshot
2020-02-05 Pascal MerzTest PaddedVector to ArrayRef conversion commit | commitdiff | tree | snapshot
2020-02-05 Artem ZhmurovFix typo in and remove a couple of duplicates from... commit | commitdiff | tree | snapshot
2020-02-05 Paul BauerUse more MDLogger in preprocessing commit | commitdiff | tree | snapshot
2020-02-05 Pascal MerzMinor improvements to vcm.cpp commit | commitdiff | tree | snapshot
2020-02-05 Pascal MerzMerge VV implementations of ComputeGlobalsElement commit | commitdiff | tree | snapshot
2020-02-03 Artem ZhmurovEnable GPU update for supported cases of FEP commit | commitdiff | tree | snapshot
2020-02-01 Artem ZhmurovCouple cool quotes commit | commitdiff | tree | snapshot
2020-02-01 Artem ZhmurovMerge "Merge branch origin/release-2020 into master" commit | commitdiff | tree | snapshot
2020-01-31 Paul BauerUse MDLogger in grompp commit | commitdiff | tree | snapshot
2020-01-31 Szilárd PállEliminate the legacyFlags manipulation in do_force() commit | commitdiff | tree | snapshot
2020-01-31 Pascal MerzModular simulator: Allow for nullptr in element list... commit | commitdiff | tree | snapshot
2020-01-31 Paul BauerStart using MDLogger in gmxpreprocess commit | commitdiff | tree | snapshot
2020-01-31 Christian BlauDocumentation fix for local atom set data commit | commitdiff | tree | snapshot
2020-01-31 Pascal MerzStatePropagatorData: Make const box getters const functions commit | commitdiff | tree | snapshot
2020-01-31 Szilárd PállRemove BufferOpsUseGpu enum commit | commitdiff | tree | snapshot
2020-01-31 Pascal MerzMake t_inputrec const in ComputeGlobalsElement commit | commitdiff | tree | snapshot
2020-01-30 Artem ZhmurovCleaning booleans in NBNXM in OpenCL build commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovReorganize GPU stuff initialization in PME-only ranks commit | commitdiff | tree | snapshot
2020-01-29 Magnus LundborgMore SIMD preparations in the FE calculations commit | commitdiff | tree | snapshot
2020-01-29 Paul BauerAdd replacement for symbol table commit | commitdiff | tree | snapshot
2020-01-29 Szilárd PállSmall improvement in OpenCL error handling commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovSplit and move the checkDeviceBuffer(...) function... commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovRemove the rest of the device coordinates management... commit | commitdiff | tree | snapshot
2020-01-29 Artem ZhmurovRename UpdateConstraintsCuda to UpdateConstraintsGpu commit | commitdiff | tree | snapshot
2020-01-28 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff | tree | snapshot
2020-01-27 Mark AbrahamUpdate some nbnxm kernel constants to constexpr commit | commitdiff | tree | snapshot
2020-01-27 Mark AbrahamRemove element-size member fields commit | commitdiff | tree | snapshot
2020-01-27 Mark AbrahamMake NbnxnGpu class with constructor commit | commitdiff | tree | snapshot
2020-01-24 Paul BauerAdd cool quotes commit | commitdiff | tree | snapshot
2020-01-24 Szilárd PállAdd target for offline PME OpenCL compilation commit | commitdiff | tree | snapshot
2020-01-24 Magnus LundborgRemoved SC RPower 48 from FEP kernel commit | commitdiff | tree | snapshot
2020-01-24 Szilárd PállFix deadlock in PP-PME balancing startup delay commit | commitdiff | tree | snapshot
2020-01-24 Paul BauerUse utf-8 for python file reading commit | commitdiff | tree | snapshot
2020-01-23 Magnus LundborgMinor cosmetic improvements in AWH commit | commitdiff | tree | snapshot
2020-01-23 Berk HessFix DD rank count prime check commit | commitdiff | tree | snapshot
2020-01-23 Artem ZhmurovFix a couple of commas in cool quotes commit | commitdiff | tree | snapshot
2020-01-23 Gaurav GargFix PME checks in GPU update assignment decision commit | commitdiff | tree | snapshot
2020-01-22 Berk HessMinor cleanup in constraint and shellfc code commit | commitdiff | tree | snapshot
2020-01-22 Berk HessFix illegal memory access in PME communication commit | commitdiff | tree | snapshot
2020-01-22 Berk HessClarify COMM/posres grompp note commit | commitdiff | tree | snapshot
2020-01-21 Paul BauerFix documentation error with doxygen >1.8.16 commit | commitdiff | tree | snapshot
2020-01-20 Artem ZhmurovRename SettleCuda to SettleGpu commit | commitdiff | tree | snapshot
2020-01-20 Berk HessUse ArrayRef(WithPadding) in constraint code commit | commitdiff | tree | snapshot
2020-01-20 Artem ZhmurovRename LincsCuda into LincsGpu commit | commitdiff | tree | snapshot
2020-01-20 Artem ZhmurovRename LeapFrogCuda to LeapFrogGpu commit | commitdiff | tree | snapshot
2020-01-20 Berk HessUse std::vector in shellfc commit | commitdiff | tree | snapshot
2020-01-19 Szilárd PállTemplate X buffer ops on setFillerCoords commit | commitdiff | tree | snapshot
2020-01-17 Paul BauerActually fix Gitlab doc build commit | commitdiff | tree | snapshot
2020-01-17 Mark AbrahamRegularize nbnxm module doxygen commit | commitdiff | tree | snapshot
2020-01-17 Paul BauerFix bad link in developer docs commit | commitdiff | tree | snapshot
2020-01-17 Berk HessAdd check for shells and GPU update commit | commitdiff | tree | snapshot
2020-01-16 Berk HessCorrect fixed redmine issue id from 3297 to 3296 commit | commitdiff | tree | snapshot
2020-01-16 Mark AbrahamMake nbnxm headers more self-contained commit | commitdiff | tree | snapshot
2020-01-16 Szilárd PállFix PME run mode without PME commit | commitdiff | tree | snapshot
2020-01-16 Paul BauerFix nightly build failure on Gitlab commit | commitdiff | tree | snapshot
2020-01-15 Paul BauerUpdate nonstd::optional commit | commitdiff | tree | snapshot
2020-01-15 Paul BauerAllow access to optional outside libgromacs commit | commitdiff | tree | snapshot
2020-01-15 Christoph Junghanscmake: install pbc.h for GMX_INSTALL_LEGACY_API commit | commitdiff | tree | snapshot
2020-01-15 Berk HessFix multisim with parallel simulation commit | commitdiff | tree | snapshot
2020-01-14 Paul BauerUse utf-8 for python file reading commit | commitdiff | tree | snapshot
2020-01-13 Berk HessAvoid unnecessary exclusion generation in DD commit | commitdiff | tree | snapshot
2020-01-13 Artem ZhmurovReport if update is running on the GPU or on the CPU commit | commitdiff | tree | snapshot
2020-01-13 Paul BauerRevert "Exclude build-system files from CPack" commit | commitdiff | tree | snapshot
2020-01-13 Christoph JunghansgmxManageMPI.cmake: convert MPI FLAGS to lists commit | commitdiff | tree | snapshot
2020-01-10 Szilárd PállImprove mdrun performance user guide commit | commitdiff | tree | snapshot
2020-01-10 Paul BauerFix compiler warnings on windows commit | commitdiff | tree | snapshot
2020-01-09 Artem ZhmurovChange signature of the setPbc(...) method in update... commit | commitdiff | tree | snapshot
2020-01-09 Artem ZhmurovMake PBC type enumeration into PbcType enum class commit | commitdiff | tree | snapshot
2020-01-09 M. Eric IrrgangUse enum for gmxapi.testsupport fixture options. commit | commitdiff | tree | snapshot
2020-01-09 Mark AbrahamClean up ewald module internals commit | commitdiff | tree | snapshot
2020-01-09 M. Eric IrrgangFurther consolidate gmxapi.testsupport. commit | commitdiff | tree | snapshot
2020-01-09 M. Eric IrrgangUpdate gmxapi Python package version and versioning... commit | commitdiff | tree | snapshot
2020-01-09 Alan GrayFix memory address bug in GPU PME coordinate address... commit | commitdiff | tree | snapshot
2020-01-09 Mark AbrahamSplit lines with many copyright years commit | commitdiff | tree | snapshot
2020-01-08 Roland SchulzMerge release-2019 into release-2020 commit | commitdiff | tree | snapshot
2020-01-07 Roland SchulzWorkaround for ICC 19u5 and 20initial commit | commitdiff | tree | snapshot
2020-01-07 Roland SchulzAdd support for ICC NextGen with MKL commit | commitdiff | tree | snapshot
2020-01-07 M. Eric IrrgangRemove stray "to do". commit | commitdiff | tree | snapshot
2020-01-07 Paul BauerMerge branch origin/release-2020 into master commit | commitdiff | tree | snapshot
2020-01-07 Erik LindahlWrite TPR body as opaque XDR data in big-endian format commit | commitdiff | tree | snapshot
2020-01-07 Paul BauerMerge commit d30f2cb6 from release-2020 into master commit | commitdiff | tree | snapshot
2020-01-03 M. Eric IrrgangRemove transitional links for online gmxapi Python... commit | commitdiff | tree | snapshot
2020-01-02 M. Eric IrrgangAdd Flake8 linting to gmxapi tests. commit | commitdiff | tree | snapshot
2020-01-02 M. Eric IrrgangUse `todo` Sphinx directive more. commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerPrepare for 2020.1 commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerGROMACS 2020 release commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerRevert "GROMACS 2020 release" commit | commitdiff | tree | snapshot
2020-01-01 Paul BauerGROMACS 2020 release commit | commitdiff | tree | snapshot
2020-01-01 Erik LindahlAdd link to paper explaining GROMOS twin-range issues. commit | commitdiff | tree | snapshot
2019-12-31 Mark AbrahamAvoid 386 O3 codegen bug even more commit | commitdiff | tree | snapshot
2019-12-31 Artem ZhmurovInform user why forcing GPU update is not possible commit | commitdiff | tree | snapshot
2019-12-31 Artem ZhmurovAdd description of GMX_FORCE_UPDATE_DEFAULT_GPU dev... commit | commitdiff | tree | snapshot
2019-12-31 Artem ZhmurovFix gpuupdate matrix commit | commitdiff | tree | snapshot
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