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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git] / src / gromacs / gmxlib /
2021-10-22 Magnus LundborgAvoid comparing Simd types to real 0 when making masks... tree | commitdiff
2021-10-21 Sebastian KehlFix use of simd-masks in gapsys softcore. tree | commitdiff
2021-10-21 Magnus LundborgMinor code clean-up in the NB FEP kernel. tree | commitdiff
2021-10-21 Magnus LundborgImprove variable naming in NB FEP kernel for loop. tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master tree | commitdiff
2021-10-13 Berk HessMade gromacs work again without MPI tree | commitdiff
2021-10-10 M. Eric IrrgangSatisfy nblib dependencies with updated library targets. tree | commitdiff
2021-10-08 Sebastian KehlAdapt testcases for gapsys softcore tree | commitdiff
2021-10-05 Sebastian KehlClang-format. tree | commitdiff
2021-10-05 Sebastian KehlMore sc-gapsys templates plus fix unused warnigs. tree | commitdiff
2021-10-05 Sebastian KehlFix typo introduced during rebase. tree | commitdiff
2021-10-05 Sebastian KehlTemplate sc-gapsys functions on computeForces. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-scale-X-gapsys to sc-gapsys-scale-X. tree | commitdiff
2021-10-05 Sebastian KehlGuard for epsfac equals zero in sc-gapsys. tree | commitdiff
2021-10-05 Sebastian KehlFix random fpe errors by proper initialization. tree | commitdiff
2021-10-05 Sebastian KehlClang-format. tree | commitdiff
2021-10-05 Sebastian KehlFix some more double literals. tree | commitdiff
2021-10-05 Sebastian KehlFix port of gapsys-LJ to simd. tree | commitdiff
2021-10-05 Sebastian KehlIntroduce explicit parameters for gapsys-sc. tree | commitdiff
2021-10-05 Sebastian KehlRemove SoftcoreType::None. tree | commitdiff
2021-10-05 Sebastian KehlFix use of literals. tree | commitdiff
2021-10-05 Sebastian KehlRemove changes to the test cases. tree | commitdiff
2021-10-05 Sebastian KehlAdd gapsys softcore function. tree | commitdiff
2021-10-01 Berk HessAvoid overflows in free-energy kernel tree | commitdiff
2021-09-30 Berk HessPad RVec force buffer in ThreadForceBuffer tree | commitdiff
2021-09-29 Sebastian KehlClang-format of nb-fep-kernel tree | commitdiff
2021-09-29 Magnus LundborgSIMD support for nonbonded free-energy kernels tree | commitdiff
2021-09-27 Magnus Lundborg[RFC] Change nonbonded-fep-test reference data to analy... tree | commitdiff
2021-09-24 Berk HessAlso use DD partitioning in serial tree | commitdiff
2021-09-20 Berk HessAdd Ewald coefficients to nonbonded fep test tree | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-08-03 Mark AbrahamUpdate bundled GoogleTest to current HEAD tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-17 Mark AbrahamRework -Weverything tree | commitdiff
2021-05-25 Joe JordanOnly Pass needed data to nonbonded param setup in forcerec tree | commitdiff
2021-05-11 Mark AbrahamApply clang-format-11 tree | commitdiff
2021-05-10 Joe JordanFix harmless bug in nonbonded FEP tests tree | commitdiff
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master tree | commitdiff
2021-05-05 Paul BauerApply misc clang-tidy-11 fixes tree | commitdiff
2021-04-14 Joe JordanPass forcerec arguments instead of forcerec to gmx_nb_f... tree | commitdiff
2021-04-12 Sebastian KehlAdd unit test for the nonbonded fep kernel. tree | commitdiff
2021-03-30 kanduriTurn t_forcerec.shift_vec into an std::vector of gmx... tree | commitdiff
2021-03-26 Joe JordanUse ArrayRefs instead of mdatoms in gmx_nb_free_energy_... tree | commitdiff
2021-03-25 ejjordanArrayRef and const ref in gmx_nb_free_energy_kernel tree | commitdiff
2021-03-24 ejjordanRemove nb_kernel_data_t tree | commitdiff
2021-03-24 ejjordanRemove unneeded members from nb_kernel_data_t tree | commitdiff
2021-03-23 Joe JordanModernize t_nrnb tree | commitdiff
2021-03-05 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2021-02-22 Joe JordanHold unique_ptr for interaction_const in forcerec tree | commitdiff
2021-02-22 Paul BauerRefactor md_enums tree | commitdiff
2021-02-20 Joe JordanRemove unsed structs from nblist and use vector in... tree | commitdiff
2021-02-19 Joe JordanRename and add doxygen to reaction field params in... tree | commitdiff
2021-02-12 Sebastian KehlFix leaked memory created in make_ljpme_c6grid. tree | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master tree | commitdiff
2021-01-31 Mark AbrahamRequire MPI 2.0 tree | commitdiff
2021-01-29 Mark AbrahamMerge branch release-2021 tree | commitdiff
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2020-12-18 Mark AbrahamMerge branch release-2021 tree | commitdiff
2020-12-16 M. Eric IrrgangApply re-formatting to C++ in src/ tree. tree | commitdiff
2020-12-10 Berk HessA check for perturbed listed pairs beyond rlist tree | commitdiff
2020-12-10 Magnus LundborgImproved variable names in FEP nonbonded kernel tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2021' into merge-2021... tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... tree | commitdiff
2020-11-20 M. Eric IrrgangCreate CMake targets for each of the modules. tree | commitdiff
2020-10-20 Paul BauerMerge branch 'origin/release-2020' into merge-release... tree | commitdiff
2020-10-07 Paul BauerMerge branch 'origin/release-2020' into merge-release... tree | commitdiff
2020-08-31 Paul BauerMerge branch 'release-2020' into master tree | commitdiff
2020-07-15 Mark AbrahamDivide default communicator from DD communicators tree | commitdiff
2020-07-09 Pascal MerzDivide default communicator from DD communicators tree | commitdiff
2020-07-06 Berk HessMove foreign potential energy accumulation tree | commitdiff
2020-06-23 Berk HessAdd virtual site with one constructing atom tree | commitdiff
2020-06-22 Berk HessMove soft-core parameters to interaction_const_t tree | commitdiff
2020-06-05 Berk HessRemove COM from SETTLE tree | commitdiff
2020-05-06 Paul BauerMerge branch 'origin/release-2020' into master tree | commitdiff
2020-04-28 ejjordanFix issues with check-source tree | commitdiff
2020-04-27 Paul BauerFix warning for return type tree | commitdiff
2020-04-23 Mark AbrahamFix warnings for no-mpi build tree | commitdiff
2020-04-17 Christian Blauproposed fix for redmine bug #3403 tree | commitdiff
2020-04-16 Mark AbrahamIntroduce GMX_USE_SIMD_KERNELS cmake option tree | commitdiff
2020-04-14 Pascal MerzReintroduce LJ Ewald tables tree | commitdiff
2020-04-13 Mark AbrahamFix warnings for no-mpi build tree | commitdiff
2020-04-07 Pascal MerzRequire explicit MPI_COMM for gmx_bcast and gmx_barrier tree | commitdiff
2020-03-06 Mark AbrahamSimplify compiling GPU code for tests tree | commitdiff
2020-03-04 Paul BauerMerge branch release-2020 into master tree | commitdiff
2020-02-28 Paul BauerMerge branch release-2019 into release-2020 tree | commitdiff
2020-02-23 ejjordanUse more forward declarations to removed header depende... tree | commitdiff
2020-02-01 Artem ZhmurovMerge "Merge branch origin/release-2020 into master" tree | commitdiff
2020-01-29 Magnus LundborgMore SIMD preparations in the FE calculations tree | commitdiff
2020-01-28 Paul BauerMerge branch origin/release-2020 into master tree | commitdiff
2020-01-24 Magnus LundborgRemoved SC RPower 48 from FEP kernel tree | commitdiff
2020-01-15 Berk HessFix multisim with parallel simulation tree | commitdiff
2020-01-09 Mark AbrahamSplit lines with many copyright years tree | commitdiff
2020-01-08 Roland SchulzMerge release-2019 into release-2020 tree | commitdiff
2020-01-07 Paul BauerMerge branch origin/release-2020 into master tree | commitdiff
2020-01-07 Paul BauerMerge commit d30f2cb6 from release-2020 into master tree | commitdiff
2019-12-27 Paul BauerMerge origin/release-2019 into release-2020 tree | commitdiff
2019-12-12 Paul BauerMerge branch 'origin/release-2020' into master tree | commitdiff
2019-11-30 Paul BauerMerge origin/release-2020 into master tree | commitdiff
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