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(parent: 72a0e13) | patch
PME solving tests
authorAleksei Iupinov <a.yupinov@gmail.com>
Thu, 5 Jan 2017 13:49:47 +0000 (14:49 +0100)
committerAleksei Iupinov <a.yupinov@gmail.com>
Mon, 21 Aug 2017 13:31:13 +0000 (15:31 +0200)
commit5ebaf538cdbb4fdcca93d9d5a61ccfb1bbc91297
tree961ebecc657485b40cd63a56a7dde5baad8cf1b8tree | snapshot
parent72a0e13408d527c2b93a66e88f23c2100d22ee43commit | diff
PME solving tests

Unit tests for PME solving on CPU. Test 2 grid sizes, 2 input grids,
normal and triclinic boxes, normal and LJ PME, 2 values of Ewald coefficients
and electrostatic parameter epsilon_r, with and without energy/virial compute.
Transformed grid (and possibly energy and virial gathered from the grid)
are tested as outputs.

Change-Id: I74c85b9d21e3ad30c8ad6c27c544690466ab3673
56 files changed:
src/gromacs/ewald/pme-solve.cpp diff | blob | history
src/gromacs/ewald/pme-solve.h diff | blob | history
src/gromacs/ewald/tests/pmegathertest.cpp diff | blob | history
src/gromacs/ewald/tests/pmesolvetest.cpp [new file with mode: 0644] blob
src/gromacs/ewald/tests/pmesplinespreadtest.cpp diff | blob | history
src/gromacs/ewald/tests/pmetestcommon.cpp diff | blob | history
src/gromacs/ewald/tests/pmetestcommon.h diff | blob | history
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_1.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_10.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_11.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_12.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_13.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_14.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_15.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_2.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_3.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_4.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_5.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_6.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_7.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_8.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_9.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_0.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_1.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_2.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_3.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_4.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_5.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_6.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_7.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_0.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_1.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_2.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_3.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_4.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_5.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_0.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_1.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_10.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_11.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_12.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_13.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_14.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_15.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_2.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_3.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_4.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_5.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_6.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_7.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_8.xml [new file with mode: 0644] blob
src/gromacs/ewald/tests/refdata/SaneInput_PmeSolveTest_ReproducesOutputs_9.xml [new file with mode: 0644] blob
src/gromacs/math/gmxcomplex.h diff | blob | history
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