src/programs/mdrun/tests/CMakeLists.txt

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  35
  36 # Make a static library for test infrastructure code that we re-use
  37 # in multiple test executables across the repository.
  38 gmx_add_unit_test_library(mdrun_test_infrastructure
  39     energyreader.cpp
  40     energycomparison.cpp
  41     moduletest.cpp
  42     simulatorcomparison.cpp
  43     terminationhelper.cpp
  44     trajectorycomparison.cpp
  45     trajectoryreader.cpp
  46     # pseudo-library for code for mdrun
  47     $<TARGET_OBJECTS:mdrun_objlib>
  48     )
  49 target_include_directories(mdrun_test_infrastructure SYSTEM PRIVATE ${PROJECT_SOURCE_DIR}/src/external)
  50 target_link_libraries(mdrun_test_infrastructure PUBLIC legacy_api)
  51
  52 # To avoid running into test timeouts, some end-to-end tests of mdrun
  53 # functionality are split off. This can be rearranged in future as we
  54 # see fit.
  55 set(testname "MdrunOutputTests")
  56 set(exename "mdrun-output-test")
  57
  58 gmx_add_gtest_executable(${exename}
  59     CPP_SOURCE_FILES
  60         compressed_x_output.cpp
  61         helpwriting.cpp
  62         outputfiles.cpp
  63         trajectory_writing.cpp
  64         # pseudo-library for code for mdrun
  65         $<TARGET_OBJECTS:mdrun_objlib>
  66     )
  67 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
  68 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
  69
  70 set(testname "MdrunModulesTests")
  71 set(exename "mdrun-modules-test")
  72
  73 gmx_add_gtest_executable(${exename}
  74     CPP_SOURCE_FILES
  75         densityfittingmodule.cpp
  76         interactiveMD.cpp
  77         mimic.cpp
  78         # pseudo-library for code for mdrun
  79         $<TARGET_OBJECTS:mdrun_objlib>
  80     )
  81 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
  82 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
  83
  84 set(testname "MdrunIOTests")
  85 set(exename "mdrun-io-test")
  86
  87 gmx_add_gtest_executable(${exename}
  88     CPP_SOURCE_FILES
  89         checkpoint.cpp
  90         exactcontinuation.cpp
  91         grompp.cpp
  92         initialconstraints.cpp
  93         termination.cpp
  94         # pseudo-library for code for mdrun
  95         $<TARGET_OBJECTS:mdrun_objlib>
  96     )
  97 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
  98 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
  99
 100 # To avoid running into test timeouts, some end-to-end tests of mdrun
 101 # functionality are split off. This can be rearranged in future as we
 102 # see fit.
 103 set(testname "MdrunTests")
 104 set(exename "mdrun-test")
 105
 106 gmx_add_gtest_executable(${exename}
 107     CPP_SOURCE_FILES
 108         ewaldsurfaceterm.cpp
 109         multiple_time_stepping.cpp
 110         orires.cpp
 111         swapcoords.cpp
 112         tabulated_bonded_interactions.cpp
 113         freezegroups.cpp
 114         # pseudo-library for code for mdrun
 115         $<TARGET_OBJECTS:mdrun_objlib>
 116     )
 117 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 118 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 119
 120
 121 set(testname "MdrunPmeTests")
 122 set(exename "mdrun-pme-test")
 123
 124 gmx_add_gtest_executable(${exename}
 125     CPP_SOURCE_FILES
 126         pmetest.cpp
 127         # pseudo-library for code for mdrun
 128         $<TARGET_OBJECTS:mdrun_objlib>
 129     )
 130 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 131 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 132
 133
 134 set(testname "MdrunNonIntegratorTests")
 135 set(exename "mdrun-non-integrator-test")
 136
 137 gmx_add_gtest_executable(${exename}
 138     CPP_SOURCE_FILES
 139         # files with code for tests
 140         minimize.cpp
 141         nonbonded_bench.cpp
 142         normalmodes.cpp
 143         rerun.cpp
 144         simple_mdrun.cpp
 145         # pseudo-library for code for mdrun
 146         $<TARGET_OBJECTS:mdrun_objlib>
 147         )
 148 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 149 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 150
 151 # TPI does not support OpenMP, so we need a separate test binary
 152 set(testname "MdrunTpiTests")
 153 set(exename "mdrun-tpi-test")
 154
 155 gmx_add_gtest_executable(${exename}
 156     CPP_SOURCE_FILES
 157         # files with code for tests
 158         tpitest.cpp
 159         # pseudo-library for code for mdrun
 160         $<TARGET_OBJECTS:mdrun_objlib>
 161         )
 162 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 163 gmx_register_gtest_test(${testname} ${exename} INTEGRATION_TEST IGNORE_LEAKS)
 164
 165 # Tests that only make sense to run with multiple ranks and/or real
 166 # MPI are implemented here.
 167 set(testname "MdrunMpiTests")
 168 set(exename "mdrun-mpi-test")
 169
 170 gmx_add_gtest_executable(${exename} MPI
 171     CPP_SOURCE_FILES
 172         # files with code for tests
 173         domain_decomposition.cpp
 174         minimize.cpp
 175         mimic.cpp
 176         pmetest.cpp
 177         # pseudo-library for code for mdrun
 178         $<TARGET_OBJECTS:mdrun_objlib>
 179         )
 180 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 181 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 182
 183 # Multi sim only makes sense with real MPI, and ideally at least 4 ranks,
 184 # to allow for multiple simulations (>= 2 sims) each using DD (>= 2 ranks per sim)
 185 set(testname "MdrunMultiSimTests")
 186 set(exename "mdrun-multisim-test")
 187
 188 gmx_add_gtest_executable(${exename} MPI
 189     CPP_SOURCE_FILES
 190         # files with code for tests
 191         multisim.cpp
 192         multisimtest.cpp
 193         replicaexchange.cpp
 194         # pseudo-library for code for mdrun
 195         $<TARGET_OBJECTS:mdrun_objlib>
 196         )
 197 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 198 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
 199
 200 # Tests that only make sense to run with multiple ranks and/or real
 201 # MPI are implemented here. Special case for slow PME tests
 202 set(testname "MdrunMpiPmeTests")
 203 set(exename "mdrun-mpi-pme-test")
 204
 205 gmx_add_gtest_executable(${exename} MPI
 206     CPP_SOURCE_FILES
 207         # files with code for tests
 208         pmetest.cpp
 209         # pseudo-library for code for mdrun
 210         $<TARGET_OBJECTS:mdrun_objlib>
 211         )
 212 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 213 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 214
 215 # Slow-running tests that target testing multiple-rank coordination behaviors
 216 set(exename "mdrun-mpi-coordination-test")
 217 gmx_add_gtest_executable(${exename} MPI
 218     CPP_SOURCE_FILES
 219         # files with code for tests
 220         periodicactions.cpp
 221         # pseudo-library for code for mdrun
 222         $<TARGET_OBJECTS:mdrun_objlib>
 223         )
 224 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 225
 226 # These tests are extremely slow without optimization or OpenMP, so only run them for
 227 # build types like Release or RelWithDebInfo and if the build has been configured
 228 # with OpenMP enabled.
 229 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 230     set(testname "MdrunMpiCoordinationTestsOneRank")
 231     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 232     set(testname "MdrunMpiCoordinationTestsTwoRanks")
 233     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 234 endif()
 235
 236 # Keeping the FEP tests separate for now to be able to judge runtime more easily
 237 # Can be included in mdrun tests later
 238 set(testname "MdrunFEPTests")
 239 set(exename "mdrun-fep-test")
 240
 241 gmx_add_gtest_executable(${exename}
 242         CPP_SOURCE_FILES
 243         # files with code for tests
 244         freeenergy.cpp
 245         # pseudo-library for code for mdrun
 246         $<TARGET_OBJECTS:mdrun_objlib>
 247 )
 248 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 249 # TODO: Link specific modules: topology
 250
 251 # End-to-end test for pull functionality
 252 target_link_libraries(${exename} PRIVATE legacy_modules)
 253 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 254 set(testname "MdrunPullTests")
 255 set(exename "mdrun-pull-test")
 256
 257 gmx_add_gtest_executable(${exename}
 258         CPP_SOURCE_FILES
 259         # files with code for tests
 260         pull.cpp
 261         # pseudo-library for code for mdrun
 262         $<TARGET_OBJECTS:mdrun_objlib>
 263 )
 264 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 265 target_link_libraries(${exename} PRIVATE legacy_modules)
 266 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 267
 268 # End-to-end tests comparing different simulator code paths
 269 set(testname "MdrunSimulatorComparison")
 270 set(exename "mdrun-simulator-comparison-test")
 271
 272 gmx_add_gtest_executable(${exename}
 273         CPP_SOURCE_FILES
 274         # files with code for tests
 275         simulator.cpp
 276         # pseudo-library for code for mdrun
 277         $<TARGET_OBJECTS:mdrun_objlib>
 278         )
 279 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 280 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 281
 282 # Tests checking virtual sites - we want to run them with multiple ranks
 283 set(testname "MdrunVirtualSiteTests")
 284 set(exename "mdrun-vsites-test")
 285
 286 gmx_add_gtest_executable(${exename} MPI
 287         CPP_SOURCE_FILES
 288         # files with code for tests
 289         virtualsites.cpp
 290         # pseudo-library for code for mdrun
 291         $<TARGET_OBJECTS:mdrun_objlib>
 292         )
 293 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 294 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 INTEGRATION_TEST IGNORE_LEAKS)