src/programs/mdrun/tests/multisim.cpp

   1 /*
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for the mdrun multi-simulation functionality
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "config.h"
  46
  47 #include <gtest/gtest.h>
  48
  49 #include "multisimtest.h"
  50
  51 namespace gmx
  52 {
  53 namespace test
  54 {
  55
  56 /* This test ensures mdrun can run multi-simulations.  It runs one
  57  * simulation per MPI rank.
  58  *
  59  * TODO Preferably, we could test that mdrun correctly refuses to run
  60  * multi-simulation unless compiled with real MPI with more than one
  61  * rank available. However, if we just call mdrun blindly, those cases
  62  * trigger an error that is currently fatal to mdrun and also to the
  63  * test binary. So, in the meantime we must not test those cases. If
  64  * there is no MPI, we disable the test, so that there is a reminder
  65  * that it is disabled. There's no elegant way to conditionally
  66  * disable a test at run time, so currently there is no feedback if
  67  * only one rank is available. However, the test harness knows to run
  68  * this test with more than one rank.
  69  *
  70  * Strictly, this test does not need to be parameterized, but
  71  * conditionally disabling it with respect to GMX_LIB_MPI is easier if
  72  * it is parameterized. */
  73 TEST_P(MultiSimTest, ExitsNormally)
  74 {
  75     runExitsNormallyTest();
  76 }
  77
  78 TEST_P(MultiSimTest, ExitsNormallyWithDifferentNumbersOfStepsPerSimulation)
  79 {
  80     if (size_ <= 1)
  81     {
  82         /* Can't test multi-sim without multiple ranks. */
  83         return;
  84     }
  85     SimulationRunner runner(&fileManager_);
  86     runner.useTopGroAndNdxFromDatabase("spc2");
  87
  88     const char *pcoupl = GetParam();
  89     // Do some different small numbers of steps in each simulation
  90     int         numSteps = rank_ % 4;
  91     organizeMdpFile(&runner, pcoupl, numSteps);
  92     /* Call grompp on every rank - the standard callGrompp() only runs
  93        grompp on rank 0. */
  94     EXPECT_EQ(0, runner.callGromppOnThisRank());
  95
  96     ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
  97 }
  98
  99 /* Note, not all preprocessor implementations nest macro expansions
 100    the same way / at all, if we would try to duplicate less code. */
 101 #if GMX_LIB_MPI
 102 INSTANTIATE_TEST_CASE_P(InNvt, MultiSimTest,
 103                             ::testing::Values("pcoupl = no"));
 104 #else
 105 // Test needs real MPI to run
 106 INSTANTIATE_TEST_CASE_P(DISABLED_InNvt, MultiSimTest,
 107                             ::testing::Values("pcoupl = no"));
 108 #endif
 109
 110 //! Convenience typedef
 111 typedef MultiSimTest MultiSimTerminationTest;
 112
 113 TEST_F(MultiSimTerminationTest, WritesCheckpointAfterMaxhTerminationAndThenRestarts)
 114 {
 115     runMaxhTest();
 116 }
 117
 118 }  // namespace test
 119 }  // namespace gmx