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Use verbose names in init_forcerec
[alexxy/gromacs.git] / src /
2021-02-23 Joe JordanUse verbose names in init_forcerec tree | commitdiff
2021-02-23 Artem ZhmurovFix doxygen in domdec tree | commitdiff
2021-02-23 Artem ZhmurovUse getAtomRanges(...) function in NBNXM more tree | commitdiff
2021-02-22 Mark AbrahamHide newly exposed domdec internals tree | commitdiff
2021-02-22 Joe JordanHold unique_ptr to gmx_ewald_tab_t in forcerec tree | commitdiff
2021-02-22 Joe JordanHold unique_ptr for interaction_const in forcerec tree | commitdiff
2021-02-22 Mark AbrahamFix code so clang-tidy no longer complains tree | commitdiff
2021-02-22 ejjordanremove InteractionLocality from PairListSet constructor tree | commitdiff
2021-02-22 Artem ZhmurovUnify NB atoms and staging data structures in OpenCL... tree | commitdiff
2021-02-22 Paul BauerRemove raw pointer to gmx_reverse_top tree | commitdiff
2021-02-22 Berk HessReduce use of gmx_domdec_t in domdec_topology.cpp tree | commitdiff
2021-02-22 Paul BauerRefactor md_enums tree | commitdiff
2021-02-22 Artem ZhmurovAdd FloatN aliases to OpenCL and use them in NBNXM tree | commitdiff
2021-02-22 Artem ZhmurovAdd FloatN aliases to CUDA and use them in NBNXM tree | commitdiff
2021-02-22 Andrey AlekseenkoRename our SYCL aliases floatN to FloatN tree | commitdiff
2021-02-20 Artem ZhmurovSet temperature scaling groups upon construction of... tree | commitdiff
2021-02-20 Joe JordanRemove unsed structs from nblist and use vector in... tree | commitdiff
2021-02-19 Joe JordanRevome unused code from nsgrid tree | commitdiff
2021-02-19 Berk HessClean up DD reverse topology options tree | commitdiff
2021-02-19 Joe JordanUse const refs in init_nb_verlet tree | commitdiff
2021-02-19 Andrey AlekseenkoReplace sqrt with std::sqrt in mdatoms.cpp tree | commitdiff
2021-02-19 ejjordanPass restraint data structures to bonded functions tree | commitdiff
2021-02-19 Artem ZhmurovUnify and clarify a couple of macro definitions in... tree | commitdiff
2021-02-19 Joe JordanRename and add doxygen to reaction field params in... tree | commitdiff
2021-02-18 Joe JordanUse unique_ptr for forcerec in runner tree | commitdiff
2021-02-18 Andrey AlekseenkoMake the use of GpuEventSynchronizer in SYCL conformant... tree | commitdiff
2021-02-18 ejjordanFix includes and forward declarations of domdec in... tree | commitdiff
2021-02-18 ejjordanUse array in gmx_domdec_zones_t tree | commitdiff
2021-02-18 Paul BauerFix doxygen in SYCL code tree | commitdiff
2021-02-18 Pascal MerzImplement velocity terms for virtual sites tree | commitdiff
2021-02-18 Andrey AlekseenkoSYCL NBNXM offload support tree | commitdiff
2021-02-18 Szilárd PállClean up box vector constants in do_force tree | commitdiff
2021-02-17 Pascal MerzIntroduce test checking freeze groups tree | commitdiff
2021-02-17 Artem ZhmurovUse GpuEventSynchronizer in NBNXM tree | commitdiff
2021-02-17 ejjordanRemove dead function declarations from forcerec tree | commitdiff
2021-02-17 ejjordanMore const in edsam functions tree | commitdiff
2021-02-17 ejjordanUse const ref to mtop in init_forcerec tree | commitdiff
2021-02-16 Szilárd PállSupport checking event status in GpuEventSynchronizer tree | commitdiff
2021-02-16 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 5 tree | commitdiff
2021-02-16 Andrey AlekseenkoAdd support for Clang-CUDA 11.x and a post-merge CI... tree | commitdiff
2021-02-16 Joe JordanUse const ref to inputrec in do_force tree | commitdiff
2021-02-16 Pascal MerzIntroduce virtual sites test tree | commitdiff
2021-02-15 Andrey AlekseenkoRework SYCL CMake machinery to be compatible with hipSYCL tree | commitdiff
2021-02-15 Pascal MerzMake the restraint history const during force calculation tree | commitdiff
2021-02-15 Paul BauerFix clang-tidy-11 for topology module tree | commitdiff
2021-02-15 Sebastian KehlExpose mk_nbfp and make_ljpme_c6grid. tree | commitdiff
2021-02-12 Sebastian KehlFix leaked memory created in make_ljpme_c6grid. tree | commitdiff
2021-02-12 Andrey AlekseenkoAdd gmx::isPowerOfTwo function tree | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master tree | commitdiff
2021-02-12 Paul BauerRemove unused function tree | commitdiff
2021-02-12 Mark AbrahamImprove CUDA codegen flags tree | commitdiff
2021-02-12 Pascal MerzMove virtual site calculation tree | commitdiff
2021-02-11 Joe JordanUse unique_ptr for tables tree | commitdiff
2021-02-11 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 3 tree | commitdiff
2021-02-11 Pascal MerzDisable cos acceleration for non leap-frog code paths tree | commitdiff
2021-02-11 Andrey AlekseenkoSafer handling of empty cells in Grid::sortColumnsCpuGe... tree | commitdiff
2021-02-11 Artem ZhmurovFix MPI build tree | commitdiff
2021-02-10 Berk HessFix gmx_rmpbc_init with InteractionDefinitions tree | commitdiff
2021-02-10 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 4 tree | commitdiff
2021-02-10 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 1 tree | commitdiff
2021-02-09 Pascal MerzRe-fix md-vv Trotter kinetic energy and temperature tree | commitdiff
2021-02-09 Andrey AlekseenkoSYCL compilation and code compatibility changes tree | commitdiff
2021-02-09 Andrey AlekseenkoFix SYCL clearDeviceBufferAsync<float3> tree | commitdiff
2021-02-09 Artem ZhmurovName streams after locality tree | commitdiff
2021-02-09 Andrey AlekseenkoFix clang-tidy-11 errors in NBNXM module, part 2 tree | commitdiff
2021-02-09 Pascal MerzMake temperature and pressure coupling enums enum classes tree | commitdiff
2021-02-09 Mark AbrahamRemove tree-reduce algorithm tree | commitdiff
2021-02-09 Andrey AlekseenkodispatchTemplatedFunction: dispatch by bool tree | commitdiff
2021-02-09 Artem ZhmurovFix clang-format tree | commitdiff
2021-02-09 Paul BauerFix range check bug in gmx covar tree | commitdiff
2021-02-08 Andrey AlekseenkoDisable FPE for SYCL builds tree | commitdiff
2021-02-08 Paul BauerFix clang-tidy-11 for trajectoryanalysis tree | commitdiff
2021-02-08 Paul BauerRemoved "math.h" included from clang-tidy tree | commitdiff
2021-02-08 Artem ZhmurovParametrize constraints test over the test systems tree | commitdiff
2021-02-07 Szilárd PállFix clang-tidy 11 warning in nbnxm ocl kernels tree | commitdiff
2021-02-07 Andrey AlekseenkoReplace custom implementations of GCD with std::gcd tree | commitdiff
2021-02-05 Mark AbrahamEnsure GoogleTest builds properly tree | commitdiff
2021-02-05 Paul BauerClean up domdec again after clang-tidy-11 fixes tree | commitdiff
2021-02-05 Paul BauerClang-tidy-11 fixes for utility tree | commitdiff
2021-02-05 Paul BauerFix clang-tidy-11 for domdec and utility tree | commitdiff
2021-02-05 Mark AbrahamRemove VMX SIMD tree | commitdiff
2021-02-04 Mark AbrahamRemove support for ARMv7 and NEON tree | commitdiff
2021-02-04 Paul BauerRemove no longer needed macro define tree | commitdiff
2021-02-04 Mark AbrahamFix refactoring issue tree | commitdiff
2021-02-04 Artem ZhmurovMake LJ combination rule enum into an enum class tree | commitdiff
2021-02-04 Mark AbrahamEnsure no UB in writing forces tree | commitdiff
2021-02-03 Mark AbrahamFix handling of tip4p in pdb2gmx tree | commitdiff
2021-02-03 Andrey AlekseenkoInitialize rollingPruningNumParts in init_plist tree | commitdiff
2021-02-03 Mark AbrahamFix test of not_null tree | commitdiff
2021-02-03 Paul BauerFix issues found by static analyzer tree | commitdiff
2021-02-03 Mark AbrahamRemove support for Intel classic compiler tree | commitdiff
2021-02-02 Andrey AlekseenkoRemove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc tree | commitdiff
2021-02-02 Szilárd PállImprove DLB recommendation tree | commitdiff
2021-02-02 Artem ZhmurovUse make_unique instead of reset when private implement... tree | commitdiff
2021-02-02 Mark AbrahamRemove support for Fujitsu Sparc64 HPC-ACE tree | commitdiff
2021-02-01 Mark AbrahamRemove x86 MIC support tree | commitdiff
2021-02-01 Mark AbrahamAdd necessary include tree | commitdiff
2021-02-01 Mark AbrahamReplace gmx::Mutex with std::mutex tree | commitdiff
2021-02-01 Paul BauerFix clang-tidy tree | commitdiff
2021-01-31 Mark AbrahamRequire MPI 2.0 tree | commitdiff
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