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         # 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         # pseudo-library for code for mdrun
 194         $<TARGET_OBJECTS:mdrun_objlib>
 195         )
 196 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 197 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
 198
 199 set(testname "MdrunMultiSimReplexTests")
 200 set(exename "mdrun-multisim-replex-test")
 201
 202 gmx_add_gtest_executable(${exename} MPI
 203     CPP_SOURCE_FILES
 204         # files with code for tests
 205         multisimtest.cpp
 206         replicaexchange.cpp
 207         # pseudo-library for code for mdrun
 208         $<TARGET_OBJECTS:mdrun_objlib>
 209         )
 210 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 211 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
 212
 213 set(testname "MdrunMultiSimReplexEquivalenceTests")
 214 set(exename "mdrun-multisim-replex-equivalence-test")
 215
 216 gmx_add_gtest_executable(${exename} MPI
 217     CPP_SOURCE_FILES
 218         # files with code for tests
 219         multisimtest.cpp
 220         replicaexchange_equivalence.cpp
 221         # pseudo-library for code for mdrun
 222         $<TARGET_OBJECTS:mdrun_objlib>
 223         )
 224 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 225 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 4 INTEGRATION_TEST IGNORE_LEAKS)
 226
 227 # Tests that only make sense to run with multiple ranks and/or real
 228 # MPI are implemented here. Special case for slow PME tests
 229 set(testname "MdrunMpiPmeTests")
 230 set(exename "mdrun-mpi-pme-test")
 231
 232 gmx_add_gtest_executable(${exename} MPI
 233     CPP_SOURCE_FILES
 234         # files with code for tests
 235         pmetest.cpp
 236         # pseudo-library for code for mdrun
 237         $<TARGET_OBJECTS:mdrun_objlib>
 238         )
 239 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 240 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 241
 242 # Slow-running tests that target testing multiple-rank coordination behaviors
 243 # These tests are extremely slow without optimization or OpenMP, so only run them for
 244 # build types like Release or RelWithDebInfo and if the build has been configured
 245 # with OpenMP enabled
 246 set(exename "mdrun-mpi-coordination-basic-test")
 247 gmx_add_gtest_executable(${exename} MPI
 248     CPP_SOURCE_FILES
 249         # files with code for tests
 250         periodicactions.cpp
 251         periodicactions_basic.cpp
 252         # pseudo-library for code for mdrun
 253         $<TARGET_OBJECTS:mdrun_objlib>
 254         )
 255 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 256
 257 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 258     set(testname "MdrunMpiCoordinationBasicTestsOneRank")
 259     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 260     set(testname "MdrunMpiCoordinationBasicTestsTwoRanks")
 261     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 262 endif()
 263
 264 set(exename "mdrun-mpi-coordination-coupling-test")
 265 gmx_add_gtest_executable(${exename} MPI
 266     CPP_SOURCE_FILES
 267         # files with code for tests
 268         periodicactions.cpp
 269         periodicactions_coupling.cpp
 270         # pseudo-library for code for mdrun
 271         $<TARGET_OBJECTS:mdrun_objlib>
 272         )
 273 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 274
 275 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 276     set(testname "MdrunMpiCoordinationCouplingTestsOneRank")
 277     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 278     set(testname "MdrunMpiCoordinationCouplingTestsTwoRanks")
 279     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 280 endif()
 281
 282 set(exename "mdrun-mpi-coordination-constraints-test")
 283 gmx_add_gtest_executable(${exename} MPI
 284     CPP_SOURCE_FILES
 285         # files with code for tests
 286         periodicactions.cpp
 287         periodicactions_constraints.cpp
 288         # pseudo-library for code for mdrun
 289         $<TARGET_OBJECTS:mdrun_objlib>
 290         )
 291 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 292
 293 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 294     set(testname "MdrunMpiCoordinationConstraintsTestsOneRank")
 295     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 296     set(testname "MdrunMpiCoordinationConstraintsTestsTwoRanks")
 297     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 298 endif()
 299
 300 # Keeping the FEP tests separate for now to be able to judge runtime more easily
 301 # Can be included in mdrun tests later
 302 set(testname "MdrunFEPTests")
 303 set(exename "mdrun-fep-test")
 304
 305 gmx_add_gtest_executable(${exename}
 306         CPP_SOURCE_FILES
 307         # files with code for tests
 308         freeenergy.cpp
 309         # pseudo-library for code for mdrun
 310         $<TARGET_OBJECTS:mdrun_objlib>
 311 )
 312 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 313 # TODO: Link specific modules: topology
 314
 315 # End-to-end test for pull functionality
 316 target_link_libraries(${exename} PRIVATE legacy_modules)
 317 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 318 set(testname "MdrunPullTests")
 319 set(exename "mdrun-pull-test")
 320
 321 gmx_add_gtest_executable(${exename}
 322         CPP_SOURCE_FILES
 323         # files with code for tests
 324         pull.cpp
 325         # pseudo-library for code for mdrun
 326         $<TARGET_OBJECTS:mdrun_objlib>
 327 )
 328 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 329 target_link_libraries(${exename} PRIVATE legacy_modules)
 330 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 331
 332 # End-to-end tests comparing different simulator code paths
 333 set(testname "MdrunSimulatorComparison")
 334 set(exename "mdrun-simulator-comparison-test")
 335
 336 gmx_add_gtest_executable(${exename}
 337         CPP_SOURCE_FILES
 338         # files with code for tests
 339         simulator.cpp
 340         # pseudo-library for code for mdrun
 341         $<TARGET_OBJECTS:mdrun_objlib>
 342         )
 343 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 344 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 345
 346 # Tests checking virtual sites - we want to run them with multiple ranks
 347 set(testname "MdrunVirtualSiteTests")
 348 set(exename "mdrun-vsites-test")
 349
 350 gmx_add_gtest_executable(${exename} MPI
 351         CPP_SOURCE_FILES
 352         # files with code for tests
 353         virtualsites.cpp
 354         # pseudo-library for code for mdrun
 355         $<TARGET_OBJECTS:mdrun_objlib>
 356         )
 357 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 358 gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 INTEGRATION_TEST IGNORE_LEAKS)