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39 * Tests for the mdrun multi-simulation functionality
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \ingroup module_mdrun_integration_tests
48 #include <gtest/gtest.h>
50 #include "multisimtest.h"
57 /* This test ensures mdrun can run multi-simulations. It runs one
58 * simulation per MPI rank.
60 * TODO Preferably, we could test that mdrun correctly refuses to run
61 * multi-simulation unless compiled with real MPI with more than one
62 * rank available. However, if we just call mdrun blindly, those cases
63 * trigger an error that is currently fatal to mdrun and also to the
64 * test binary. So, in the meantime we must not test those cases. If
65 * there is no MPI, we disable the test, so that there is a reminder
66 * that it is disabled. There's no elegant way to conditionally
67 * disable a test at run time, so currently there is no feedback if
68 * only one rank is available. However, the test harness knows to run
69 * this test with more than one rank.
71 * Strictly, this test does not need to be parameterized, but
72 * conditionally disabling it with respect to GMX_LIB_MPI is easier if
73 * it is parameterized. */
74 TEST_P(MultiSimTest, ExitsNormally)
76 runExitsNormallyTest();
79 TEST_P(MultiSimTest, ExitsNormallyWithDifferentNumbersOfStepsPerSimulation)
83 /* Can't test multi-sim without multiple ranks. */
86 SimulationRunner runner(&fileManager_);
87 runner.useTopGroAndNdxFromDatabase("spc2");
89 const char* pcoupl = GetParam();
90 // Do some different small numbers of steps in each simulation
91 int numSteps = rank_ % 4;
92 organizeMdpFile(&runner, pcoupl, numSteps);
93 /* Call grompp on every rank - the standard callGrompp() only runs
95 EXPECT_EQ(0, runner.callGromppOnThisRank());
97 ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
100 /* Note, not all preprocessor implementations nest macro expansions
101 the same way / at all, if we would try to duplicate less code. */
103 INSTANTIATE_TEST_CASE_P(InNvt, MultiSimTest, ::testing::Values("pcoupl = no"));
105 // Test needs real MPI to run
106 INSTANTIATE_TEST_CASE_P(DISABLED_InNvt, MultiSimTest, ::testing::Values("pcoupl = no"));
109 //! Convenience typedef
110 typedef MultiSimTest MultiSimTerminationTest;
112 TEST_F(MultiSimTerminationTest, WritesCheckpointAfterMaxhTerminationAndThenRestarts)