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 ${PROJECT_SOURCE_DIR}/src/external)
  50 target_link_libraries(mdrun_test_infrastructure PUBLIC legacy_api utility)
  51
  52 # To avoid running into test timeouts, some end-to-end tests of mdrun
  53 # functionality are split off. This can be rearranged in future as we
  54 # see fit.
  55 set(testname "MdrunOutputTests")
  56 set(exename "mdrun-output-test")
  57
  58 gmx_add_gtest_executable(${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         constantacceleration.cpp
 115         # pseudo-library for code for mdrun
 116         $<TARGET_OBJECTS:mdrun_objlib>
 117     )
 118 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 119 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 120
 121
 122 set(testname "MdrunPmeTests")
 123 set(exename "mdrun-pme-test")
 124
 125 gmx_add_gtest_executable(${exename}
 126     CPP_SOURCE_FILES
 127         pmetest.cpp
 128         # pseudo-library for code for mdrun
 129         $<TARGET_OBJECTS:mdrun_objlib>
 130     )
 131 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 132 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 133
 134
 135 set(testname "MdrunNonIntegratorTests")
 136 set(exename "mdrun-non-integrator-test")
 137
 138 gmx_add_gtest_executable(${exename}
 139     CPP_SOURCE_FILES
 140         # files with code for tests
 141         minimize.cpp
 142         nonbonded_bench.cpp
 143         normalmodes.cpp
 144         rerun.cpp
 145         simple_mdrun.cpp
 146         # pseudo-library for code for mdrun
 147         $<TARGET_OBJECTS:mdrun_objlib>
 148         )
 149 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 150 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 151
 152 # TPI does not support OpenMP, so we need a separate test binary
 153 set(testname "MdrunTpiTests")
 154 set(exename "mdrun-tpi-test")
 155
 156 gmx_add_gtest_executable(${exename}
 157     CPP_SOURCE_FILES
 158         # files with code for tests
 159         tpitest.cpp
 160         # pseudo-library for code for mdrun
 161         $<TARGET_OBJECTS:mdrun_objlib>
 162         )
 163 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 164 gmx_register_gtest_test(${testname} ${exename} INTEGRATION_TEST IGNORE_LEAKS)
 165
 166 # Tests that only make sense to run with multiple ranks and/or real
 167 # MPI are implemented here.
 168 set(testname "MdrunMpiTests")
 169 set(exename "mdrun-mpi-test")
 170
 171 gmx_add_gtest_executable(${exename} MPI
 172     CPP_SOURCE_FILES
 173         # files with code for tests
 174         domain_decomposition.cpp
 175         minimize.cpp
 176         mimic.cpp
 177         pmetest.cpp
 178         # pseudo-library for code for mdrun
 179         $<TARGET_OBJECTS:mdrun_objlib>
 180         )
 181 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 182 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 183
 184 # Multi sim only makes sense with real MPI, and ideally at least 4 ranks,
 185 # to allow for multiple simulations (>= 2 sims) each using DD (>= 2 ranks per sim)
 186 set(testname "MdrunMultiSimTests")
 187 set(exename "mdrun-multisim-test")
 188
 189 gmx_add_gtest_executable(${exename} MPI
 190     CPP_SOURCE_FILES
 191         # files with code for tests
 192         multisim.cpp
 193         multisimtest.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} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
 199
 200 set(testname "MdrunMultiSimReplexTests")
 201 set(exename "mdrun-multisim-replex-test")
 202
 203 gmx_add_gtest_executable(${exename} MPI
 204     CPP_SOURCE_FILES
 205         # files with code for tests
 206         multisimtest.cpp
 207         replicaexchange.cpp
 208         # pseudo-library for code for mdrun
 209         $<TARGET_OBJECTS:mdrun_objlib>
 210         )
 211 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 212 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
 213
 214 set(testname "MdrunMultiSimReplexEquivalenceTests")
 215 set(exename "mdrun-multisim-replex-equivalence-test")
 216
 217 gmx_add_gtest_executable(${exename} MPI
 218     CPP_SOURCE_FILES
 219         # files with code for tests
 220         multisimtest.cpp
 221         replicaexchange_equivalence.cpp
 222         # pseudo-library for code for mdrun
 223         $<TARGET_OBJECTS:mdrun_objlib>
 224         )
 225 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 226 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
 227
 228 # Tests that only make sense to run with multiple ranks and/or real
 229 # MPI are implemented here. Special case for slow PME tests
 230 set(testname "MdrunMpiPmeTests")
 231 set(exename "mdrun-mpi-pme-test")
 232
 233 gmx_add_gtest_executable(${exename} MPI
 234     CPP_SOURCE_FILES
 235         # files with code for tests
 236         pmetest.cpp
 237         # pseudo-library for code for mdrun
 238         $<TARGET_OBJECTS:mdrun_objlib>
 239         )
 240 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 241 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 242
 243 # Slow-running tests that target testing multiple-rank coordination behaviors
 244 # These tests are extremely slow without optimization or OpenMP, so only run them for
 245 # build types like Release or RelWithDebInfo and if the build has been configured
 246 # with OpenMP enabled
 247 set(exename "mdrun-mpi-coordination-basic-test")
 248 gmx_add_gtest_executable(${exename} MPI
 249     CPP_SOURCE_FILES
 250         # files with code for tests
 251         periodicactions.cpp
 252         periodicactions_basic.cpp
 253         # pseudo-library for code for mdrun
 254         $<TARGET_OBJECTS:mdrun_objlib>
 255         )
 256 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 257
 258 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 259     set(testname "MdrunMpiCoordinationBasicTestsOneRank")
 260     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 261     set(testname "MdrunMpiCoordinationBasicTestsTwoRanks")
 262     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 263 endif()
 264
 265 set(exename "mdrun-mpi-coordination-coupling-test")
 266 gmx_add_gtest_executable(${exename} MPI
 267     CPP_SOURCE_FILES
 268         # files with code for tests
 269         periodicactions.cpp
 270         periodicactions_coupling.cpp
 271         # pseudo-library for code for mdrun
 272         $<TARGET_OBJECTS:mdrun_objlib>
 273         )
 274 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 275
 276 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 277     set(testname "MdrunMpiCoordinationCouplingTestsOneRank")
 278     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 279     set(testname "MdrunMpiCoordinationCouplingTestsTwoRanks")
 280     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 281 endif()
 282
 283 set(exename "mdrun-mpi-coordination-constraints-test")
 284 gmx_add_gtest_executable(${exename} MPI
 285     CPP_SOURCE_FILES
 286         # files with code for tests
 287         periodicactions.cpp
 288         periodicactions_constraints.cpp
 289         # pseudo-library for code for mdrun
 290         $<TARGET_OBJECTS:mdrun_objlib>
 291         )
 292 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 293
 294 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 295     set(testname "MdrunMpiCoordinationConstraintsTestsOneRank")
 296     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 297     set(testname "MdrunMpiCoordinationConstraintsTestsTwoRanks")
 298     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 299 endif()
 300
 301 # Keeping the FEP tests separate for now to be able to judge runtime more easily
 302 # Can be included in mdrun tests later
 303 set(testname "MdrunFEPTests")
 304 set(exename "mdrun-fep-test")
 305
 306 gmx_add_gtest_executable(${exename}
 307         CPP_SOURCE_FILES
 308         # files with code for tests
 309         freeenergy.cpp
 310         # pseudo-library for code for mdrun
 311         $<TARGET_OBJECTS:mdrun_objlib>
 312 )
 313 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 314 # TODO: Link specific modules: topology
 315
 316 # End-to-end test for pull functionality
 317 target_link_libraries(${exename} PRIVATE legacy_modules)
 318 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 319 set(testname "MdrunPullTests")
 320 set(exename "mdrun-pull-test")
 321
 322 gmx_add_gtest_executable(${exename}
 323         CPP_SOURCE_FILES
 324         # files with code for tests
 325         pull.cpp
 326         # pseudo-library for code for mdrun
 327         $<TARGET_OBJECTS:mdrun_objlib>
 328 )
 329 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 330 target_link_libraries(${exename} PRIVATE legacy_modules)
 331 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 332
 333 # End-to-end tests comparing different simulator code paths
 334 set(testname "MdrunSimulatorComparison")
 335 set(exename "mdrun-simulator-comparison-test")
 336
 337 gmx_add_gtest_executable(${exename}
 338         CPP_SOURCE_FILES
 339         # files with code for tests
 340         simulator.cpp
 341         # pseudo-library for code for mdrun
 342         $<TARGET_OBJECTS:mdrun_objlib>
 343         )
 344 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 345 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 346
 347 # Tests checking virtual sites - we want to run them with multiple ranks
 348 set(testname "MdrunVirtualSiteTests")
 349 set(exename "mdrun-vsites-test")
 350
 351 gmx_add_gtest_executable(${exename} MPI
 352         CPP_SOURCE_FILES
 353         # files with code for tests
 354         virtualsites.cpp
 355         # pseudo-library for code for mdrun
 356         $<TARGET_OBJECTS:mdrun_objlib>
 357         )
 358 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 359 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 INTEGRATION_TEST IGNORE_LEAKS)