#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2013,2014,2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
+# Copyright (c) 2013,2014,2015,2016,2017 The GROMACS development team.
+# Copyright (c) 2018,2019,2020,2021, 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.
energyreader.cpp
energycomparison.cpp
moduletest.cpp
- mdmodulenotification.cpp
+ simulatorcomparison.cpp
terminationhelper.cpp
trajectorycomparison.cpp
trajectoryreader.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
)
+target_include_directories(mdrun_test_infrastructure SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
+target_link_libraries(mdrun_test_infrastructure PUBLIC legacy_api utility)
-set(testname "MdrunTests")
-set(exename "mdrun-test")
+# To avoid running into test timeouts, some end-to-end tests of mdrun
+# functionality are split off. This can be rearranged in future as we
+# see fit.
+set(testname "MdrunOutputTests")
+set(exename "mdrun-output-test")
-gmx_add_gtest_executable(
- ${exename}
- # files with code for tests
- compressed_x_output.cpp
- densityfittingmodule.cpp
- exactcontinuation.cpp
- grompp.cpp
- helpwriting.cpp
- initialconstraints.cpp
- interactiveMD.cpp
- outputfiles.cpp
- pmetest.cpp
- simulator.cpp
- swapcoords.cpp
- tabulated_bonded_interactions.cpp
- termination.cpp
- trajectory_writing.cpp
- mimic.cpp
- # pseudo-library for code for mdrun
- $<TARGET_OBJECTS:mdrun_objlib>
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ compressed_x_output.cpp
+ helpwriting.cpp
+ outputfiles.cpp
+ trajectory_writing.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+
+set(testname "MdrunModulesTests")
+set(exename "mdrun-modules-test")
+
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ densityfittingmodule.cpp
+ interactiveMD.cpp
+ mimic.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+
+set(testname "MdrunIOTests")
+set(exename "mdrun-io-test")
+
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ checkpoint.cpp
+ exactcontinuation.cpp
+ grompp.cpp
+ initialconstraints.cpp
+ termination.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
)
target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
-gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
# To avoid running into test timeouts, some end-to-end tests of mdrun
# functionality are split off. This can be rearranged in future as we
# see fit.
+set(testname "MdrunTests")
+set(exename "mdrun-test")
+
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ ewaldsurfaceterm.cpp
+ multiple_time_stepping.cpp
+ orires.cpp
+ swapcoords.cpp
+ tabulated_bonded_interactions.cpp
+ freezegroups.cpp
+ constantacceleration.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+
+
+set(testname "MdrunPmeTests")
+set(exename "mdrun-pme-test")
+
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ pmetest.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+
+
set(testname "MdrunNonIntegratorTests")
set(exename "mdrun-non-integrator-test")
-gmx_add_gtest_executable(
- ${exename}
- # files with code for tests
- minimize.cpp
- nonbonded_bench.cpp
- normalmodes.cpp
- rerun.cpp
- simple_mdrun.cpp
- # pseudo-library for code for mdrun
- $<TARGET_OBJECTS:mdrun_objlib>
- )
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ # files with code for tests
+ minimize.cpp
+ nonbonded_bench.cpp
+ normalmodes.cpp
+ rerun.cpp
+ simple_mdrun.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
-gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
# TPI does not support OpenMP, so we need a separate test binary
set(testname "MdrunTpiTests")
set(exename "mdrun-tpi-test")
-gmx_add_gtest_executable(
- ${exename}
- # files with code for tests
- tpitest.cpp
- # pseudo-library for code for mdrun
- $<TARGET_OBJECTS:mdrun_objlib>
- )
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ # files with code for tests
+ tpitest.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
-gmx_register_gtest_test(${testname} ${exename} INTEGRATION_TEST)
+gmx_register_gtest_test(${testname} ${exename} INTEGRATION_TEST IGNORE_LEAKS)
# Tests that only make sense to run with multiple ranks and/or real
# MPI are implemented here.
set(testname "MdrunMpiTests")
set(exename "mdrun-mpi-test")
-gmx_add_gtest_executable(
- ${exename} MPI
- # files with code for tests
- domain_decomposition.cpp
- minimize.cpp
- mimic.cpp
- multisim.cpp
- multisimtest.cpp
- pmetest.cpp
- replicaexchange.cpp
- # pseudo-library for code for mdrun
- $<TARGET_OBJECTS:mdrun_objlib>
- )
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ domain_decomposition.cpp
+ minimize.cpp
+ mimic.cpp
+ pmetest.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
-gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST)
+gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
-# Slow-running tests that target testing multiple-rank coordination behaviors
-set(exename "mdrun-mpi-coordination-test")
-gmx_add_gtest_executable(
- ${exename} MPI
- # files with code for tests
- periodicactions.cpp
- # pseudo-library for code for mdrun
- $<TARGET_OBJECTS:mdrun_objlib>
- )
+# Multi sim only makes sense with real MPI, and ideally at least 4 ranks,
+# to allow for multiple simulations (>= 2 sims) each using DD (>= 2 ranks per sim)
+set(testname "MdrunMultiSimTests")
+set(exename "mdrun-multisim-test")
+
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ multisim.cpp
+ multisimtest.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
+
+set(testname "MdrunMultiSimReplexTests")
+set(exename "mdrun-multisim-replex-test")
+
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ multisimtest.cpp
+ replicaexchange.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
+
+set(testname "MdrunMultiSimReplexEquivalenceTests")
+set(exename "mdrun-multisim-replex-equivalence-test")
+
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ multisimtest.cpp
+ replicaexchange_equivalence.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
+# Tests that only make sense to run with multiple ranks and/or real
+# MPI are implemented here. Special case for slow PME tests
+set(testname "MdrunMpiPmeTests")
+set(exename "mdrun-mpi-pme-test")
+
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ pmetest.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+
+# Slow-running tests that target testing multiple-rank coordination behaviors
# These tests are extremely slow without optimization or OpenMP, so only run them for
# build types like Release or RelWithDebInfo and if the build has been configured
-# with OpenMP enabled.
+# with OpenMP enabled
+set(exename "mdrun-mpi-coordination-basic-test")
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ periodicactions.cpp
+ periodicactions_basic.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+
if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
- set(testname "MdrunMpiCoordinationTestsOneRank")
- gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST)
- set(testname "MdrunMpiCoordinationTestsTwoRanks")
- gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST)
+ set(testname "MdrunMpiCoordinationBasicTestsOneRank")
+ gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
+ set(testname "MdrunMpiCoordinationBasicTestsTwoRanks")
+ gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
endif()
+
+set(exename "mdrun-mpi-coordination-coupling-test")
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ periodicactions.cpp
+ periodicactions_coupling.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+
+if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
+ set(testname "MdrunMpiCoordinationCouplingTestsOneRank")
+ gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
+ set(testname "MdrunMpiCoordinationCouplingTestsTwoRanks")
+ gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
+endif()
+
+set(exename "mdrun-mpi-coordination-constraints-test")
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ periodicactions.cpp
+ periodicactions_constraints.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+
+if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
+ set(testname "MdrunMpiCoordinationConstraintsTestsOneRank")
+ gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
+ set(testname "MdrunMpiCoordinationConstraintsTestsTwoRanks")
+ gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
+endif()
+
+# Keeping the FEP tests separate for now to be able to judge runtime more easily
+# Can be included in mdrun tests later
+set(testname "MdrunFEPTests")
+set(exename "mdrun-fep-test")
+
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ # files with code for tests
+ freeenergy.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+)
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+# TODO: Link specific modules: topology
+
+# End-to-end test for pull functionality
+target_link_libraries(${exename} PRIVATE legacy_modules)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+set(testname "MdrunPullTests")
+set(exename "mdrun-pull-test")
+
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ # files with code for tests
+ pull.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+)
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+target_link_libraries(${exename} PRIVATE legacy_modules)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+
+# End-to-end tests comparing different simulator code paths
+set(testname "MdrunSimulatorComparison")
+set(exename "mdrun-simulator-comparison-test")
+
+gmx_add_gtest_executable(${exename}
+ CPP_SOURCE_FILES
+ # files with code for tests
+ simulator.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
+
+# Tests checking virtual sites - we want to run them with multiple ranks
+set(testname "MdrunVirtualSiteTests")
+set(exename "mdrun-vsites-test")
+
+gmx_add_gtest_executable(${exename} MPI
+ CPP_SOURCE_FILES
+ # files with code for tests
+ virtualsites.cpp
+ # pseudo-library for code for mdrun
+ $<TARGET_OBJECTS:mdrun_objlib>
+ )
+target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
+gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 INTEGRATION_TEST IGNORE_LEAKS)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff