From 3260e7d13eead0ba692e42ac36e7647c6ba6bb44 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Wed, 14 Oct 2020 09:58:25 +0000 Subject: [PATCH] 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 --- cmake/gmxBuildTypeReference.cmake | 4 +- src/gromacs/listed_forces/bonded.cpp | 4 + src/gromacs/listed_forces/bonded.h | 11 ++ src/gromacs/listed_forces/tests/bonded.cpp | 116 +++++++++++---- .../AngleZero_ListedForcesTest_Ifunc_0.xml | 12 +- .../AngleZero_ListedForcesTest_Ifunc_1.xml | 12 +- .../AngleZero_ListedForcesTest_Ifunc_2.xml | 12 +- .../Angle_ListedForcesTest_Ifunc_0.xml | 38 ++--- .../Angle_ListedForcesTest_Ifunc_1.xml | 38 ++--- .../Angle_ListedForcesTest_Ifunc_10.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_11.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_12.xml | 122 ++++------------ .../Angle_ListedForcesTest_Ifunc_13.xml | 122 ++++------------ .../Angle_ListedForcesTest_Ifunc_14.xml | 122 ++++------------ .../Angle_ListedForcesTest_Ifunc_15.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_16.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_17.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_18.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_19.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_2.xml | 38 ++--- .../Angle_ListedForcesTest_Ifunc_20.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_21.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_22.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_23.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_24.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_25.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_26.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_27.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_28.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_29.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_3.xml | 134 +++++++++++++---- .../Angle_ListedForcesTest_Ifunc_30.xml | 126 ++++------------ .../Angle_ListedForcesTest_Ifunc_31.xml | 126 ++++------------ .../Angle_ListedForcesTest_Ifunc_32.xml | 126 ++++------------ .../Angle_ListedForcesTest_Ifunc_33.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_34.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_35.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_36.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_37.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_38.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_39.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_4.xml | 134 +++++++++++++---- .../Angle_ListedForcesTest_Ifunc_40.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_41.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_42.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_43.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_44.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_45.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_46.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_47.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_48.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_49.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_5.xml | 134 +++++++++++++---- .../Angle_ListedForcesTest_Ifunc_50.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_51.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_52.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_53.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_54.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_55.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_56.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_57.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_58.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_59.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_6.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_60.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_61.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_62.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_63.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_64.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_65.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_66.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_67.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_68.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_69.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_7.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_70.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_71.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_72.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_73.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_74.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_75.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_76.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_77.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_78.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_79.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_8.xml | 40 +++--- .../Angle_ListedForcesTest_Ifunc_80.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_81.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_82.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_83.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_84.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_85.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_86.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_87.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_88.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_89.xml | 104 -------------- .../Angle_ListedForcesTest_Ifunc_9.xml | 122 ++++++++-------- .../Angle_ListedForcesTest_Ifunc_90.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_91.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_92.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_93.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_94.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_95.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_96.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_97.xml | 38 ----- .../Angle_ListedForcesTest_Ifunc_98.xml | 38 ----- ...ondZeroLength_ListedForcesTest_Ifunc_0.xml | 12 +- ...ondZeroLength_ListedForcesTest_Ifunc_1.xml | 12 +- ...ondZeroLength_ListedForcesTest_Ifunc_2.xml | 12 +- .../refdata/Bond_ListedForcesTest_Ifunc_0.xml | 38 ++--- .../refdata/Bond_ListedForcesTest_Ifunc_1.xml | 38 ++--- .../Bond_ListedForcesTest_Ifunc_10.xml | 122 ++++++++-------- .../Bond_ListedForcesTest_Ifunc_11.xml | 122 ++++++++-------- .../Bond_ListedForcesTest_Ifunc_12.xml | 120 ++++------------ .../Bond_ListedForcesTest_Ifunc_13.xml | 120 ++++------------ .../Bond_ListedForcesTest_Ifunc_14.xml | 120 ++++------------ .../Bond_ListedForcesTest_Ifunc_15.xml | 122 ++++++++-------- .../Bond_ListedForcesTest_Ifunc_16.xml | 122 ++++++++-------- .../Bond_ListedForcesTest_Ifunc_17.xml | 122 ++++++++-------- .../Bond_ListedForcesTest_Ifunc_18.xml | 40 +++--- .../Bond_ListedForcesTest_Ifunc_19.xml | 40 +++--- .../refdata/Bond_ListedForcesTest_Ifunc_2.xml | 38 ++--- .../Bond_ListedForcesTest_Ifunc_20.xml | 40 +++--- .../Bond_ListedForcesTest_Ifunc_21.xml | 38 ++--- .../Bond_ListedForcesTest_Ifunc_22.xml | 38 ++--- .../Bond_ListedForcesTest_Ifunc_23.xml | 38 ++--- .../Bond_ListedForcesTest_Ifunc_24.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_25.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_26.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_27.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_28.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_29.xml | 104 -------------- .../refdata/Bond_ListedForcesTest_Ifunc_3.xml | 134 +++++++++++++---- .../Bond_ListedForcesTest_Ifunc_30.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_31.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_32.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_33.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_34.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_35.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_36.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_37.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_38.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_39.xml | 38 ----- .../refdata/Bond_ListedForcesTest_Ifunc_4.xml | 134 +++++++++++++---- .../Bond_ListedForcesTest_Ifunc_40.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_41.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_42.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_43.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_44.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_45.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_46.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_47.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_48.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_49.xml | 104 -------------- .../refdata/Bond_ListedForcesTest_Ifunc_5.xml | 134 +++++++++++++---- .../Bond_ListedForcesTest_Ifunc_50.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_51.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_52.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_53.xml | 104 -------------- .../Bond_ListedForcesTest_Ifunc_54.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_55.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_56.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_57.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_58.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_59.xml | 38 ----- .../refdata/Bond_ListedForcesTest_Ifunc_6.xml | 40 +++--- .../Bond_ListedForcesTest_Ifunc_60.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_61.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_62.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_63.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_64.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_65.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_66.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_67.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_68.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_69.xml | 38 ----- .../refdata/Bond_ListedForcesTest_Ifunc_7.xml | 40 +++--- .../Bond_ListedForcesTest_Ifunc_70.xml | 38 ----- .../Bond_ListedForcesTest_Ifunc_71.xml | 38 ----- .../refdata/Bond_ListedForcesTest_Ifunc_8.xml | 40 +++--- .../refdata/Bond_ListedForcesTest_Ifunc_9.xml | 122 ++++++++-------- .../Dihedral_ListedForcesTest_Ifunc_0.xml | 120 ++++++++-------- .../Dihedral_ListedForcesTest_Ifunc_1.xml | 120 ++++++++-------- .../Dihedral_ListedForcesTest_Ifunc_10.xml | 136 +++++++++++++----- .../Dihedral_ListedForcesTest_Ifunc_11.xml | 136 +++++++++++++----- .../Dihedral_ListedForcesTest_Ifunc_12.xml | 136 +++++++++++++----- .../Dihedral_ListedForcesTest_Ifunc_13.xml | 136 +++++++++++++----- .../Dihedral_ListedForcesTest_Ifunc_14.xml | 136 +++++++++++++----- .../Dihedral_ListedForcesTest_Ifunc_15.xml | 40 +++--- .../Dihedral_ListedForcesTest_Ifunc_16.xml | 40 +++--- .../Dihedral_ListedForcesTest_Ifunc_17.xml | 40 +++--- .../Dihedral_ListedForcesTest_Ifunc_18.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_19.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_2.xml | 120 ++++++++-------- .../Dihedral_ListedForcesTest_Ifunc_20.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_21.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_22.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_23.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_24.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_25.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_26.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_27.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_28.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_29.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_3.xml | 122 ++++------------ .../Dihedral_ListedForcesTest_Ifunc_30.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_31.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_32.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_33.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_34.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_35.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_36.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_37.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_38.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_39.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_4.xml | 122 ++++------------ .../Dihedral_ListedForcesTest_Ifunc_40.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_41.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_42.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_43.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_44.xml | 104 -------------- .../Dihedral_ListedForcesTest_Ifunc_45.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_46.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_47.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_48.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_49.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_5.xml | 122 ++++------------ .../Dihedral_ListedForcesTest_Ifunc_50.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_51.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_52.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_53.xml | 38 ----- .../Dihedral_ListedForcesTest_Ifunc_6.xml | 120 ++++------------ .../Dihedral_ListedForcesTest_Ifunc_7.xml | 120 ++++------------ .../Dihedral_ListedForcesTest_Ifunc_8.xml | 120 ++++------------ .../Dihedral_ListedForcesTest_Ifunc_9.xml | 136 +++++++++++++----- .../Polarize_ListedForcesTest_Ifunc_0.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_1.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_10.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_11.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_12.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_13.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_14.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_15.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_16.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_17.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_18.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_19.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_2.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_20.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_21.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_22.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_23.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_24.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_25.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_26.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_27.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_28.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_29.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_3.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_30.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_31.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_32.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_33.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_34.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_35.xml | 38 ----- .../Polarize_ListedForcesTest_Ifunc_4.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_5.xml | 38 ++--- .../Polarize_ListedForcesTest_Ifunc_6.xml | 40 +++--- .../Polarize_ListedForcesTest_Ifunc_7.xml | 40 +++--- .../Polarize_ListedForcesTest_Ifunc_8.xml | 40 +++--- .../Polarize_ListedForcesTest_Ifunc_9.xml | 38 ++--- .../Restraints_ListedForcesTest_Ifunc_0.xml | 120 ++++++++-------- .../Restraints_ListedForcesTest_Ifunc_1.xml | 120 ++++++++-------- .../Restraints_ListedForcesTest_Ifunc_10.xml | 40 +++--- .../Restraints_ListedForcesTest_Ifunc_11.xml | 40 +++--- .../Restraints_ListedForcesTest_Ifunc_12.xml | 40 +++--- .../Restraints_ListedForcesTest_Ifunc_13.xml | 40 +++--- .../Restraints_ListedForcesTest_Ifunc_14.xml | 40 +++--- .../Restraints_ListedForcesTest_Ifunc_15.xml | 136 +++++++++++++----- .../Restraints_ListedForcesTest_Ifunc_16.xml | 136 +++++++++++++----- .../Restraints_ListedForcesTest_Ifunc_17.xml | 136 +++++++++++++----- .../Restraints_ListedForcesTest_Ifunc_18.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_19.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_2.xml | 120 ++++++++-------- .../Restraints_ListedForcesTest_Ifunc_20.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_21.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_22.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_23.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_24.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_25.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_26.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_27.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_28.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_29.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_3.xml | 118 ++++----------- .../Restraints_ListedForcesTest_Ifunc_30.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_31.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_32.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_33.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_34.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_35.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_36.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_37.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_38.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_39.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_4.xml | 118 ++++----------- .../Restraints_ListedForcesTest_Ifunc_40.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_41.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_42.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_43.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_44.xml | 38 ----- .../Restraints_ListedForcesTest_Ifunc_45.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_46.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_47.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_48.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_49.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_5.xml | 118 ++++----------- .../Restraints_ListedForcesTest_Ifunc_50.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_51.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_52.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_53.xml | 104 -------------- .../Restraints_ListedForcesTest_Ifunc_6.xml | 122 ++++++++-------- .../Restraints_ListedForcesTest_Ifunc_7.xml | 122 ++++++++-------- .../Restraints_ListedForcesTest_Ifunc_8.xml | 122 ++++++++-------- .../Restraints_ListedForcesTest_Ifunc_9.xml | 40 +++--- src/testutils/testmatchers.cpp | 4 +- src/testutils/testmatchers.h | 14 +- 327 files changed, 4753 insertions(+), 17414 deletions(-) delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_33.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_34.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_35.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_36.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_37.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_38.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_39.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_40.xml delete mode 100644 src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_41.xml delete mode 100644 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src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_53.xml diff --git a/cmake/gmxBuildTypeReference.cmake b/cmake/gmxBuildTypeReference.cmake index daa3d501f4..5c7690addb 100644 --- a/cmake/gmxBuildTypeReference.cmake +++ b/cmake/gmxBuildTypeReference.cmake @@ -49,8 +49,8 @@ if("${CMAKE_BUILD_TYPE}" STREQUAL "Reference") set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Disabled for regressiontests reference builds" FORCE) set(GMX_THREAD_MPI OFF CACHE BOOL "Disabled for regressiontests reference builds" FORCE) - if(NOT "${CMAKE_C_COMPILER_ID}" STREQUAL "GNU" OR "${CMAKE_C_COMPILER_VERSION}" VERSION_GREATER_EQUAL "6") + if(NOT "${CMAKE_C_COMPILER_ID}" STREQUAL "GNU" OR "${CMAKE_C_COMPILER_VERSION}" VERSION_GREATER_EQUAL "8") message(WARNING "Reference values for regressiontests should use GROMACS compiled with " - "gcc 5.x, but your configuration is using ${CMAKE_C_COMPILER_ID}-${CMAKE_C_COMPILER_VERSION}.") + "gcc 7.x, but your configuration is using ${CMAKE_C_COMPILER_ID}-${CMAKE_C_COMPILER_VERSION}.") endif() endif() diff --git a/src/gromacs/listed_forces/bonded.cpp b/src/gromacs/listed_forces/bonded.cpp index 39876051f8..b01c0a18b2 100644 --- a/src/gromacs/listed_forces/bonded.cpp +++ b/src/gromacs/listed_forces/bonded.cpp @@ -81,6 +81,10 @@ using namespace gmx; // TODO: Remove when this file is moved into gmx namespace +const EnumerationArray c_bondedKernelFlavorStrings = { + "forces, using SIMD when available", "forces, not using SIMD", + "forces, virial, and energy (ie. not using SIMD)", "forces and energy (ie. not using SIMD)" +}; namespace { diff --git a/src/gromacs/listed_forces/bonded.h b/src/gromacs/listed_forces/bonded.h index 4a7182c88d..beb95b5528 100644 --- a/src/gromacs/listed_forces/bonded.h +++ b/src/gromacs/listed_forces/bonded.h @@ -48,6 +48,8 @@ #ifndef GMX_LISTED_FORCES_BONDED_H #define GMX_LISTED_FORCES_BONDED_H +#include + #include "gromacs/math/vectypes.h" #include "gromacs/topology/ifunc.h" #include "gromacs/utility/basedefinitions.h" @@ -58,6 +60,12 @@ struct t_mdatom; struct t_nrnb; struct t_pbc; +namespace gmx +{ +template +struct EnumerationArray; +} // namespace gmx + /*! \brief Calculate bond-angle. No PBC is taken into account (use mol-shift) */ real bond_angle(const rvec xi, const rvec xj, @@ -131,6 +139,9 @@ enum class BondedKernelFlavor Count //!< The number of flavors }; +//! Helper strings for human-readable messages +extern const gmx::EnumerationArray c_bondedKernelFlavorStrings; + /*! \brief Returns whether the energy should be computed */ static constexpr inline bool computeEnergy(const BondedKernelFlavor flavor) { diff --git a/src/gromacs/listed_forces/tests/bonded.cpp b/src/gromacs/listed_forces/tests/bonded.cpp index 3ab4b4fd66..41c74f9294 100644 --- a/src/gromacs/listed_forces/tests/bonded.cpp +++ b/src/gromacs/listed_forces/tests/bonded.cpp @@ -36,6 +36,11 @@ * \brief * Implements test of bonded force routines * + * + * \todo We should re-work this. For example, a harmonic bond + * has so few computations that force components should be + * accurate to a small *and computed* relative error. + * * \author David van der Spoel * \ingroup module_listed_forces */ @@ -59,6 +64,7 @@ #include "gromacs/pbcutil/ishift.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/topology/idef.h" +#include "gromacs/utility/enumerationhelpers.h" #include "gromacs/utility/strconvert.h" #include "gromacs/utility/stringstream.h" #include "gromacs/utility/textwriter.h" @@ -68,6 +74,8 @@ namespace gmx { +namespace test +{ namespace { @@ -95,9 +103,9 @@ struct OutputQuantities * \param[in] output The output from the test to check * \param[in] bondedKernelFlavor Flavor for determining what output to check */ -void checkOutput(test::TestReferenceChecker* checker, - const OutputQuantities& output, - const BondedKernelFlavor bondedKernelFlavor) +void checkOutput(TestReferenceChecker* checker, + const OutputQuantities& output, + const BondedKernelFlavor bondedKernelFlavor) { if (computeEnergy(bondedKernelFlavor)) { @@ -105,10 +113,6 @@ void checkOutput(test::TestReferenceChecker* checker, // Should still be zero when not doing FEP, so may as well test it. checker->checkReal(output.dvdlambda, "dVdlambda "); } - if (computeVirial(bondedKernelFlavor)) - { - checker->checkVector(output.fshift[CENTRAL], "Central shift forces"); - } checker->checkSequence(std::begin(output.f), std::end(output.f), "Forces"); } @@ -527,13 +531,14 @@ class ListedForcesTest : public ::testing::TestWithParam, PbcType>> { protected: - matrix box_; - t_pbc pbc_; - PaddedVector x_; - PbcType pbcType_; - iListInput input_; - test::TestReferenceData refData_; - test::TestReferenceChecker checker_; + matrix box_; + t_pbc pbc_; + PaddedVector x_; + PbcType pbcType_; + iListInput input_; + TestReferenceData refData_; + TestReferenceChecker checker_; + FloatingPointTolerance shiftForcesTolerance_ = defaultRealTolerance(); ListedForcesTest() : checker_(refData_.rootChecker()) { input_ = std::get<0>(GetParam()); @@ -545,17 +550,33 @@ protected: // We need quite specific tolerances here since angle functions // etc. are not very precise and reproducible. test::FloatingPointTolerance tolerance(test::FloatingPointTolerance( - input_.ftoler, 1.0e-6, input_.dtoler, 1.0e-12, 10000, 100, false)); + input_.ftoler, input_.dtoler, 1.0e-6, 1.0e-12, 10000, 100, false)); checker_.setDefaultTolerance(tolerance); + // The SIMD acos() is only accurate to 2-3 ULP, so the angles + // computed by it and the non-SIMD code paths (that use + // std::acos) differ by enough to require quite large + // tolerances for the shift forces in mixed precision. + float singleShiftForcesAbsoluteTolerance = + ((input_.ftype == F_POLARIZATION) || (input_.ftype == F_ANHARM_POL) + || (IS_ANGLE(input_.ftype)) + ? 5e-3 + : 5e-5); + // Note that std::numeric_limits isn't required by the standard to + // have an implementation for uint64_t(!) but this is likely to + // work because that type is likely to be a typedef for one of + // the other numerical types that happens to be 64-bits wide. + shiftForcesTolerance_ = FloatingPointTolerance(singleShiftForcesAbsoluteTolerance, 1e-8, 1e-6, + 1e-12, std::numeric_limits::max(), + std::numeric_limits::max(), false); } - void testOneIfunc(test::TestReferenceChecker* checker, const std::vector& iatoms, const real lambda) + void testOneIfunc(TestReferenceChecker* checker, const std::vector& iatoms, const real lambda) { - SCOPED_TRACE(std::string("Testing PBC ") + c_pbcTypeNames[pbcType_]); + SCOPED_TRACE(std::string("Testing PBC type: ") + c_pbcTypeNames[pbcType_]); std::vector ddgatindex = { 0, 1, 2, 3 }; std::vector chargeA = { 1.5, -2.0, 1.5, -1.0 }; t_mdatoms mdatoms = { 0 }; mdatoms.chargeA = chargeA.data(); - /* Here we run both the standard, plain-C force+shift-forcs+energy+free-energy + /* Here we run both the standard, plain-C force+shift-forces+energy+free-energy * kernel flavor and the potentially optimized, with SIMD and less output, * force only kernels. Note that we also run the optimized kernel for free-energy * input when lambda=0, as the force output should match the non free-energy case. @@ -567,6 +588,7 @@ protected: } for (const auto flavor : flavors) { + SCOPED_TRACE("Testing bonded kernel flavor: " + c_bondedKernelFlavorStrings[flavor]); OutputQuantities output; output.energy = calculateSimpleBond(input_.ftype, iatoms.size(), iatoms.data(), &input_.iparams, @@ -577,11 +599,23 @@ protected: // and bonded functions. EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0))) << "dvdlambda was " << output.dvdlambda; checkOutput(checker, output, flavor); + auto shiftForcesChecker = checker->checkCompound("Shift-Forces", "Shift-forces"); + if (computeVirial(flavor)) + { + shiftForcesChecker.setDefaultTolerance(shiftForcesTolerance_); + shiftForcesChecker.checkVector(output.fshift[CENTRAL], "Central"); + } + else + { + // Permit omitting to compare shift forces with + // reference data when that is useless. + shiftForcesChecker.disableUnusedEntriesCheck(); + } } } void testIfunc() { - test::TestReferenceChecker thisChecker = + TestReferenceChecker thisChecker = checker_.checkCompound("FunctionType", interaction_function[input_.ftype].name) .checkCompound("FEP", (input_.fep ? "Yes" : "No")); std::vector iatoms; @@ -610,7 +644,7 @@ TEST_P(ListedForcesTest, Ifunc) //! Function types for testing bonds. Add new terms at the end. std::vector c_InputBonds = { - { iListInput().setHarmonic(F_BONDS, 0.15, 500.0) }, + { iListInput(2e-6F, 1e-8).setHarmonic(F_BONDS, 0.15, 500.0) }, { iListInput(2e-6F, 1e-8).setHarmonic(F_BONDS, 0.15, 500.0, 0.17, 400.0) }, { iListInput(1e-4F, 1e-8).setHarmonic(F_G96BONDS, 0.15, 50.0) }, { iListInput().setHarmonic(F_G96BONDS, 0.15, 50.0, 0.17, 40.0) }, @@ -685,11 +719,42 @@ std::vector c_InputAnglesZeroAngle = { { iListInput(2e-3, 1e-8).setHarmonic(F_ANGLES, 0.0, 50.0) }, }; -//! Coordinates for testing +} // namespace +} // namespace test + +//! Print an RVec to \c os +static void PrintTo(const RVec& value, std::ostream* os) +{ + *os << value[XX] << " " << value[YY] << " " << value[ZZ] << std::endl; +} + +//! Print a padded vector of RVec to \c os +static void PrintTo(const PaddedVector& vector, std::ostream* os) +{ + if (vector.empty()) + { + *os << "Empty vector" << std::endl; + } + else + { + *os << "Vector of RVec containing:" << std::endl; + std::for_each(vector.begin(), vector.end(), [os](const RVec& v) { PrintTo(v, os); }); + } +} + +namespace test +{ +namespace +{ + +/*! \brief Coordinates for testing + * + * Taken from a butane molecule, so we have some + * normal-sized bonds and angles to test. + * + * \todo Test also some weirder values */ std::vector> c_coordinatesForTests = { - { { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.2 }, { 0.005, 0.0, 0.1 }, { -0.001, 0.1, 0.0 } }, - { { 0.5, 0.0, 0.0 }, { 0.5, 0.0, 0.15 }, { 0.5, 0.07, 0.22 }, { 0.5, 0.18, 0.22 } }, - { { -0.1143, -0.0282, 0.0 }, { 0.0, 0.0434, 0.0 }, { 0.1185, -0.0138, 0.0 }, { -0.0195, 0.1498, 0.0 } } + { { 1.382, 1.573, 1.482 }, { 1.281, 1.559, 1.596 }, { 1.292, 1.422, 1.663 }, { 1.189, 1.407, 1.775 } } }; //! Coordinates for testing bonds with zero length @@ -749,6 +814,9 @@ INSTANTIATE_TEST_CASE_P(AngleZero, ::testing::ValuesIn(c_coordinatesForTestsZeroAngle), ::testing::ValuesIn(c_pbcForTests))); #endif + } // namespace +} // namespace test + } // namespace gmx diff --git a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml index bab7c13cfc..90a95418f0 100644 --- a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml +++ b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_0.xml @@ -5,11 +5,6 @@ 84.797965428018102 0 - - -2.1316282072803006e-14 - -1.7763568394002505e-15 - 0 - 4 @@ -33,6 +28,13 @@ -166.17852018005416 + + + -2.1316282072803006e-14 + -1.7763568394002505e-15 + 0 + + diff --git a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml index bab7c13cfc..90a95418f0 100644 --- a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml +++ b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_1.xml @@ -5,11 +5,6 @@ 84.797965428018102 0 - - -2.1316282072803006e-14 - -1.7763568394002505e-15 - 0 - 4 @@ -33,6 +28,13 @@ -166.17852018005416 + + + -2.1316282072803006e-14 + -1.7763568394002505e-15 + 0 + + diff --git a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml index bab7c13cfc..90a95418f0 100644 --- a/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml +++ b/src/gromacs/listed_forces/tests/refdata/AngleZero_ListedForcesTest_Ifunc_2.xml @@ -5,11 +5,6 @@ 84.797965428018102 0 - - -2.1316282072803006e-14 - -1.7763568394002505e-15 - 0 - 4 @@ -33,6 +28,13 @@ -166.17852018005416 + + + -2.1316282072803006e-14 + -1.7763568394002505e-15 + 0 + + diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml index c7aa0c1577..e5017b81e8 100644 --- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml +++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_0.xml @@ -3,36 +3,38 @@ - 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+ - 22.476647220921073 + 18.549935855671592 0 - - 0 - 0 - 0 - 4 - 7.7882951620165883 - -129.80491936694315 - 0 + 132.6797939441548 + 18.391258566516527 + 119.8082176165864 - -7.7882951620165883 - 129.80491936694315 - 0 + -135.25485317442698 + 13.679933665054854 + -53.807038702283734 - 7.7743014194615565 - -129.57169032435928 - -130.03814840952703 + 130.61679761937407 + -13.424337126362484 + 54.248837877265515 - -7.7743014194615565 - 129.57169032435928 - 130.03814840952703 + -128.04173838910188 + -18.646855105208896 + -120.25001679156819 + + + 0 + 0 + 0 + + diff --git a/src/testutils/testmatchers.cpp b/src/testutils/testmatchers.cpp index 6d980826b0..9a4446847e 100644 --- a/src/testutils/testmatchers.cpp +++ b/src/testutils/testmatchers.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2018,2019, by the GROMACS development team, led by + * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -48,6 +48,8 @@ #include +#include "gromacs/math/vectypes.h" + #include "testutils/testasserts.h" namespace gmx diff --git a/src/testutils/testmatchers.h b/src/testutils/testmatchers.h index 255d9e5cb0..afec6dd0f4 100644 --- a/src/testutils/testmatchers.h +++ b/src/testutils/testmatchers.h @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2018,2019, by the GROMACS development team, led by + * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -49,19 +49,23 @@ #define GMX_TESTUTILS_TESTMATCHERS_H #include +#include +#include #include -#include "gromacs/math/vectypes.h" #include "gromacs/utility/real.h" -#include "testutils/testasserts.h" - namespace gmx { +template +class BasicVector; + namespace test { +class FloatingPointTolerance; + /*! \brief Make matcher for floats for use with GoogleMock that compare * equal when \c tolerance is satisifed. * @@ -96,7 +100,7 @@ testing::Matcher> RealEq(const FloatingPointTolerance& to * * EXPECT_THAT(testRVecs, Pointwise(RVecEq(tolerance), referenceRVecs)); */ -testing::Matcher> RVecEq(const FloatingPointTolerance& tolerance); +testing::Matcher, BasicVector>> RVecEq(const FloatingPointTolerance& tolerance); } // namespace test } // namespace gmx -- 2.22.0