src/programs/mdrun/tests/multisimtest.cpp

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  36
  37 /*! \internal \file
  38  * \brief
  39  * Tests for the mdrun multi-simulation functionality
  40  *
  41  * \author Mark Abraham <mark.j.abraham@gmail.com>
  42  * \ingroup module_mdrun_integration_tests
  43  */
  44 #include "gmxpre.h"
  45
  46 #include "multisimtest.h"
  47
  48 #include <cmath>
  49
  50 #include <algorithm>
  51 #include <string>
  52
  53 #include <gtest/gtest.h>
  54
  55 #include "gromacs/utility/basenetwork.h"
  56 #include "gromacs/utility/path.h"
  57 #include "gromacs/utility/real.h"
  58 #include "gromacs/utility/stringutil.h"
  59
  60 #include "testutils/cmdlinetest.h"
  61
  62 #include "moduletest.h"
  63 #include "terminationhelper.h"
  64
  65 namespace gmx
  66 {
  67 namespace test
  68 {
  69
  70 MultiSimTest::MultiSimTest() :
  71     size_(gmx_node_num()),
  72     rank_(gmx_node_rank()),
  73     mdrunCaller_(new CommandLine)
  74
  75 {
  76     const char* directoryNameFormat = "sim_%d";
  77
  78     // Modify the file manager to have a temporary directory unique to
  79     // each simulation. No need to have a mutex on this, nobody else
  80     // can access the fileManager_ yet because we only just
  81     // constructed it.
  82     std::string originalTempDirectory = fileManager_.getOutputTempDirectory();
  83     std::string newTempDirectory =
  84             Path::join(originalTempDirectory, formatString(directoryNameFormat, rank_));
  85     Directory::create(newTempDirectory);
  86     fileManager_.setOutputTempDirectory(newTempDirectory);
  87
  88     mdrunCaller_->append("mdrun");
  89     mdrunCaller_->addOption("-multidir");
  90     for (int i = 0; i != size_; ++i)
  91     {
  92         mdrunCaller_->append(Path::join(originalTempDirectory, formatString(directoryNameFormat, i)));
  93     }
  94 }
  95
  96 void MultiSimTest::organizeMdpFile(SimulationRunner* runner, const char* controlVariable, int numSteps)
  97 {
  98     const real  baseTemperature = 298;
  99     const real  basePressure    = 1;
 100     std::string mdpFileContents = formatString(
 101             "nsteps = %d\n"
 102             "nstlog = 1\n"
 103             "nstcalcenergy = 1\n"
 104             "tcoupl = v-rescale\n"
 105             "tc-grps = System\n"
 106             "tau-t = 1\n"
 107             "ref-t = %f\n"
 108             // pressure coupling (if active)
 109             "tau-p = 1\n"
 110             "ref-p = %f\n"
 111             "compressibility = 4.5e-5\n"
 112             // velocity generation
 113             "gen-vel = yes\n"
 114             "gen-temp = %f\n"
 115             // control variable specification
 116             "%s\n",
 117             numSteps, baseTemperature + 0.0001 * rank_, basePressure * std::pow(1.01, rank_),
 118             /* Set things up so that the initial KE decreases with
 119                increasing replica number, so that the (identical)
 120                starting PE decreases on the first step more for the
 121                replicas with higher number, which will tend to force
 122                replica exchange to occur. */
 123             std::max(baseTemperature - 10 * rank_, real(0)), controlVariable);
 124     runner->useStringAsMdpFile(mdpFileContents);
 125 }
 126
 127 void MultiSimTest::runExitsNormallyTest()
 128 {
 129     if (size_ <= 1)
 130     {
 131         /* Can't test multi-sim without multiple ranks. */
 132         return;
 133     }
 134
 135     SimulationRunner runner(&fileManager_);
 136     runner.useTopGroAndNdxFromDatabase("spc2");
 137
 138     const char* pcoupl = GetParam();
 139     organizeMdpFile(&runner, pcoupl);
 140     /* Call grompp on every rank - the standard callGrompp() only runs
 141        grompp on rank 0. */
 142     EXPECT_EQ(0, runner.callGromppOnThisRank());
 143
 144     ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
 145 }
 146
 147 void MultiSimTest::runMaxhTest()
 148 {
 149     if (size_ <= 1)
 150     {
 151         /* Can't test replica exchange without multiple ranks. */
 152         return;
 153     }
 154
 155     SimulationRunner runner(&fileManager_);
 156     runner.useTopGroAndNdxFromDatabase("spc2");
 157
 158     TerminationHelper helper(&fileManager_, mdrunCaller_.get(), &runner);
 159     // Make sure -maxh has a chance to propagate
 160     int numSteps = 100;
 161     organizeMdpFile(&runner, "pcoupl = no", numSteps);
 162     /* Call grompp on every rank - the standard callGrompp() only runs
 163        grompp on rank 0. */
 164     EXPECT_EQ(0, runner.callGromppOnThisRank());
 165
 166     helper.runFirstMdrun(runner.cptFileName_);
 167     helper.runSecondMdrun();
 168 }
 169
 170 } // namespace test
 171 } // namespace gmx