src/programs/mdrun/tests/CMakeLists.txt

   1 #
   2 # This file is part of the GROMACS molecular simulation package.
   3 #
   4 # Copyright (c) 2013,2014,2015,2016,2017 The GROMACS development team.
   5 # Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   6 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7 # and including many others, as listed in the AUTHORS file in the
   8 # top-level source directory and at http://www.gromacs.org.
   9 #
  10 # GROMACS is free software; you can redistribute it and/or
  11 # modify it under the terms of the GNU Lesser General Public License
  12 # as published by the Free Software Foundation; either version 2.1
  13 # of the License, or (at your option) any later version.
  14 #
  15 # GROMACS is distributed in the hope that it will be useful,
  16 # but WITHOUT ANY WARRANTY; without even the implied warranty of
  17 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18 # Lesser General Public License for more details.
  19 #
  20 # You should have received a copy of the GNU Lesser General Public
  21 # License along with GROMACS; if not, see
  22 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
  23 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  24 #
  25 # If you want to redistribute modifications to GROMACS, please
  26 # consider that scientific software is very special. Version
  27 # control is crucial - bugs must be traceable. We will be happy to
  28 # consider code for inclusion in the official distribution, but
  29 # derived work must not be called official GROMACS. Details are found
  30 # in the README & COPYING files - if they are missing, get the
  31 # official version at http://www.gromacs.org.
  32 #
  33 # To help us fund GROMACS development, we humbly ask that you cite
  34 # the research papers on the package. Check out http://www.gromacs.org.
  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 ${PROJECT_SOURCE_DIR}/src/external)
  50
  51 # To avoid running into test timeouts, some end-to-end tests of mdrun
  52 # functionality are split off. This can be rearranged in future as we
  53 # see fit.
  54 set(testname "MdrunOutputTests")
  55 set(exename "mdrun-output-test")
  56
  57 gmx_add_gtest_executable(${exename}
  58     CPP_SOURCE_FILES
  59         compressed_x_output.cpp
  60         helpwriting.cpp
  61         outputfiles.cpp
  62         trajectory_writing.cpp
  63         # pseudo-library for code for mdrun
  64         $<TARGET_OBJECTS:mdrun_objlib>
  65     )
  66 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
  67 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
  68
  69 set(testname "MdrunModulesTests")
  70 set(exename "mdrun-modules-test")
  71
  72 gmx_add_gtest_executable(${exename}
  73     CPP_SOURCE_FILES
  74         densityfittingmodule.cpp
  75         interactiveMD.cpp
  76         mimic.cpp
  77         # pseudo-library for code for mdrun
  78         $<TARGET_OBJECTS:mdrun_objlib>
  79     )
  80 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
  81 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
  82
  83 set(testname "MdrunIOTests")
  84 set(exename "mdrun-io-test")
  85
  86 gmx_add_gtest_executable(${exename}
  87     CPP_SOURCE_FILES
  88         exactcontinuation.cpp
  89         grompp.cpp
  90         initialconstraints.cpp
  91         termination.cpp
  92         # pseudo-library for code for mdrun
  93         $<TARGET_OBJECTS:mdrun_objlib>
  94     )
  95 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
  96 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
  97
  98 # To avoid running into test timeouts, some end-to-end tests of mdrun
  99 # functionality are split off. This can be rearranged in future as we
 100 # see fit.
 101 set(testname "MdrunTests")
 102 set(exename "mdrun-test")
 103
 104 gmx_add_gtest_executable(${exename}
 105     CPP_SOURCE_FILES
 106         ewaldsurfaceterm.cpp
 107         multiple_time_stepping.cpp
 108         orires.cpp
 109         simulator.cpp
 110         swapcoords.cpp
 111         tabulated_bonded_interactions.cpp
 112         # pseudo-library for code for mdrun
 113         $<TARGET_OBJECTS:mdrun_objlib>
 114     )
 115 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 116 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 117
 118
 119 set(testname "MdrunPmeTests")
 120 set(exename "mdrun-pme-test")
 121
 122 gmx_add_gtest_executable(${exename}
 123     CPP_SOURCE_FILES
 124         pmetest.cpp
 125         # pseudo-library for code for mdrun
 126         $<TARGET_OBJECTS:mdrun_objlib>
 127     )
 128 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 129 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 130
 131
 132 set(testname "MdrunNonIntegratorTests")
 133 set(exename "mdrun-non-integrator-test")
 134
 135 gmx_add_gtest_executable(${exename}
 136     CPP_SOURCE_FILES
 137         # files with code for tests
 138         minimize.cpp
 139         nonbonded_bench.cpp
 140         normalmodes.cpp
 141         rerun.cpp
 142         simple_mdrun.cpp
 143         # pseudo-library for code for mdrun
 144         $<TARGET_OBJECTS:mdrun_objlib>
 145         )
 146 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 147 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 148
 149 # TPI does not support OpenMP, so we need a separate test binary
 150 set(testname "MdrunTpiTests")
 151 set(exename "mdrun-tpi-test")
 152
 153 gmx_add_gtest_executable(${exename}
 154     CPP_SOURCE_FILES
 155         # files with code for tests
 156         tpitest.cpp
 157         # pseudo-library for code for mdrun
 158         $<TARGET_OBJECTS:mdrun_objlib>
 159         )
 160 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 161 gmx_register_gtest_test(${testname} ${exename} INTEGRATION_TEST IGNORE_LEAKS)
 162
 163 # Tests that only make sense to run with multiple ranks and/or real
 164 # MPI are implemented here.
 165 set(testname "MdrunMpiTests")
 166 set(exename "mdrun-mpi-test")
 167
 168 gmx_add_gtest_executable(${exename} MPI
 169     CPP_SOURCE_FILES
 170         # files with code for tests
 171         domain_decomposition.cpp
 172         minimize.cpp
 173         mimic.cpp
 174         multisim.cpp
 175         multisimtest.cpp
 176         replicaexchange.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} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 183
 184 # Tests that only make sense to run with multiple ranks and/or real
 185 # MPI are implemented here. Special case for slow PME tests
 186 set(testname "MdrunMpiPmeTests")
 187 set(exename "mdrun-mpi-pme-test")
 188
 189 gmx_add_gtest_executable(${exename} MPI
 190     CPP_SOURCE_FILES
 191         # files with code for tests
 192         pmetest.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} ${exename} MPI_RANKS 2 OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)
 198
 199 # Slow-running tests that target testing multiple-rank coordination behaviors
 200 set(exename "mdrun-mpi-coordination-test")
 201 gmx_add_gtest_executable(${exename} MPI
 202     CPP_SOURCE_FILES
 203         # files with code for tests
 204         periodicactions.cpp
 205         # pseudo-library for code for mdrun
 206         $<TARGET_OBJECTS:mdrun_objlib>
 207         )
 208 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 209
 210 # These tests are extremely slow without optimization or OpenMP, so only run them for
 211 # build types like Release or RelWithDebInfo and if the build has been configured
 212 # with OpenMP enabled.
 213 if (CMAKE_BUILD_TYPE MATCHES "Rel" AND GMX_OPENMP)
 214     set(testname "MdrunMpiCoordinationTestsOneRank")
 215     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 1 SLOW_TEST IGNORE_LEAKS)
 216     set(testname "MdrunMpiCoordinationTestsTwoRanks")
 217     gmx_register_gtest_test(${testname} ${exename} MPI_RANKS 2 SLOW_TEST IGNORE_LEAKS)
 218 endif()
 219
 220 # Keeping the FEP tests separate for now to be able to judge runtime more easily
 221 # Can be included in mdrun tests later
 222 set(testname "MdrunFEPTests")
 223 set(exename "mdrunfep-test")
 224
 225 gmx_add_gtest_executable(${exename}
 226         CPP_SOURCE_FILES
 227         # files with code for tests
 228         freeenergy.cpp
 229         # pseudo-library for code for mdrun
 230         $<TARGET_OBJECTS:mdrun_objlib>
 231 )
 232 target_link_libraries(${exename} PRIVATE mdrun_test_infrastructure)
 233 gmx_register_gtest_test(${testname} ${exename} OPENMP_THREADS 2 INTEGRATION_TEST IGNORE_LEAKS)