Fix bonded tests
authorMark Abraham <mark.j.abraham@gmail.com>
Wed, 14 Oct 2020 09:58:25 +0000 (09:58 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Wed, 14 Oct 2020 09:58:25 +0000 (09:58 +0000)
commit3260e7d13eead0ba692e42ac36e7647c6ba6bb44
treee4b4beaa8247a68e9009781a07580303b9ff3e6b
parent51cb3a47c7a2c62e5b5f1df5baeb5fda0d4162f9
Fix bonded tests

These were not robust enough to pass everywhere (e.g. release
builds). They probably still are not, but fixing that needs more work
than we can do now. A key part of this is that acos implementations
differ, leading to different bond angles being computed, which leads
to different rounding error in accumulating forces and shift forces.
The latter now use different tolerances, because often we compute a shift
force that is zero, modulo rounding error.

Updated required version for reference build type to gcc 7.

Used namespaces better in bonded tests

Added some GoogleTest pretty-printers to see better what was going on.

Added useful strings describing bonded kernel flavors so test failures
had more context.

Used coordinates for butane in tests so that numerical instability was
less of a problem.

Avoided an unnecessary include of vectypes.h and testasserts.h
327 files changed:
cmake/gmxBuildTypeReference.cmake
src/gromacs/listed_forces/bonded.cpp
src/gromacs/listed_forces/bonded.h
src/gromacs/listed_forces/tests/bonded.cpp
src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml
src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml
src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_1.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_10.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_11.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_12.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_13.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_16.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_17.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_19.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_2.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_20.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_21.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_23.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_24.xml
src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_25.xml
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