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38 * Tests for the mdrun multi-simulation functionality
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun_integration_tests
45 #include "multisimtest.h"
52 #include <gtest/gtest.h>
54 #include "gromacs/utility/basenetwork.h"
55 #include "gromacs/utility/path.h"
56 #include "gromacs/utility/real.h"
57 #include "gromacs/utility/stringutil.h"
59 #include "testutils/cmdlinetest.h"
61 #include "moduletest.h"
62 #include "terminationhelper.h"
69 MultiSimTest::MultiSimTest() : size_(gmx_node_num()),
70 rank_(gmx_node_rank()),
71 mdrunCaller_(new CommandLine),
74 const char *directoryNameFormat = "sim_%d";
76 // Modify the file manager to have a temporary directory unique to
77 // each simulation. No need to have a mutex on this, nobody else
78 // can access the fileManager_ yet because we only just
80 std::string originalTempDirectory = fileManager_.getOutputTempDirectory();
81 std::string newTempDirectory = Path::join(originalTempDirectory, formatString(directoryNameFormat, rank_));
82 Directory::create(newTempDirectory);
83 fileManager_.setOutputTempDirectory(newTempDirectory);
85 mdrunCaller_->append("mdrun");
86 mdrunCaller_->addOption("-multidir");
87 for (int i = 0; i != size_; ++i)
89 mdrunCaller_->append(Path::join(originalTempDirectory, formatString(directoryNameFormat, i)));
93 void MultiSimTest::organizeMdpFile(SimulationRunner *runner,
94 const char *controlVariable,
97 const real baseTemperature = 298;
98 const real basePressure = 1;
99 std::string mdpFileContents =
100 formatString("nsteps = %d\n"
102 "nstcalcenergy = 1\n"
103 "tcoupl = v-rescale\n"
107 // pressure coupling (if active)
110 "compressibility = 4.5e-5\n"
111 // velocity generation
114 // control variable specification
117 baseTemperature + 0.0001*rank_,
118 basePressure * std::pow(1.01, rank_),
119 /* Set things up so that the initial KE decreases with
120 increasing replica number, so that the (identical)
121 starting PE decreases on the first step more for the
122 replicas with higher number, which will tend to force
123 replica exchange to occur. */
124 std::max(baseTemperature - 10 * rank_, real(0)),
126 runner->useStringAsMdpFile(mdpFileContents);
129 void MultiSimTest::runExitsNormallyTest()
133 /* Can't test multi-sim without multiple ranks. */
137 SimulationRunner runner(&fileManager_);
138 runner.useTopGroAndNdxFromDatabase("spc2");
140 const char *pcoupl = GetParam();
141 organizeMdpFile(&runner, pcoupl);
142 /* Call grompp on every rank - the standard callGrompp() only runs
144 EXPECT_EQ(0, runner.callGromppOnThisRank());
146 ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
149 void MultiSimTest::runMaxhTest()
153 /* Can't test replica exchange without multiple ranks. */
157 SimulationRunner runner(&fileManager_);
158 runner.useTopGroAndNdxFromDatabase("spc2");
160 TerminationHelper helper(&fileManager_, mdrunCaller_.get(), &runner);
161 // Make sure -maxh has a chance to propagate
163 organizeMdpFile(&runner, "pcoupl = no", numSteps);
164 /* Call grompp on every rank - the standard callGrompp() only runs
166 EXPECT_EQ(0, runner.callGromppOnThisRank());
168 helper.runFirstMdrun(runner.cptFileName_);
169 helper.runSecondMdrun();