src/programs/mdrun/tests/multisimtest.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for the mdrun multi-simulation functionality
  39  *
  40  * \todo Test mdrun -multidir also
  41  *
  42  * \author Mark Abraham <mark.j.abraham@gmail.com>
  43  * \ingroup module_mdrun_integration_tests
  44  */
  45 #include "gmxpre.h"
  46
  47 #include "multisimtest.h"
  48
  49 #include <cmath>
  50
  51 #include <algorithm>
  52 #include <string>
  53
  54 #include <gtest/gtest.h>
  55
  56 #include "gromacs/utility/basenetwork.h"
  57 #include "gromacs/utility/path.h"
  58 #include "gromacs/utility/real.h"
  59 #include "gromacs/utility/stringutil.h"
  60
  61 #include "testutils/cmdlinetest.h"
  62
  63 #include "moduletest.h"
  64 #include "terminationhelper.h"
  65
  66 namespace gmx
  67 {
  68 namespace test
  69 {
  70
  71 MultiSimTest::MultiSimTest() : size_(gmx_node_num()),
  72                                rank_(gmx_node_rank()),
  73                                mdrunCaller_(new CommandLine)
  74 {
  75     runner_.mdpInputFileName_  = fileManager_.getTemporaryFilePath(formatString("input%d.mdp", rank_));
  76     runner_.mdpOutputFileName_ = fileManager_.getTemporaryFilePath(formatString("output%d.mdp", rank_));
  77
  78     /* grompp needs to name the .tpr file so that when mdrun appends
  79        the MPI rank, it will find the right file. If we just used
  80        "%d.tpr" then \c TestFileManager prefixes that with an
  81        underscore. Then, there is no way for mdrun to be told the
  82        right name, because if you add the underscore manually, you get
  83        a second one from \c TestFileManager. However, it's easy to
  84        just start the suffix with "topol" in both cases. */
  85     runner_.tprFileName_ = fileManager_.getTemporaryFilePath(formatString("topol%d.tpr", rank_));
  86     mdrunTprFileName_    = fileManager_.getTemporaryFilePath("topol.tpr");
  87
  88     runner_.useTopGroAndNdxFromDatabase("spc2");
  89
  90     mdrunCaller_->append("mdrun");
  91     mdrunCaller_->addOption("-multi", size_);
  92 }
  93
  94 void MultiSimTest::organizeMdpFile(const char *controlVariable,
  95                                    int         numSteps)
  96 {
  97     const real  baseTemperature = 298;
  98     const real  basePressure    = 1;
  99     std::string mdpFileContents =
 100         formatString("nsteps = %d\n"
 101                      "nstlog = 1\n"
 102                      "nstcalcenergy = 1\n"
 103                      "tcoupl = v-rescale\n"
 104                      "tc-grps = System\n"
 105                      "tau-t = 1\n"
 106                      "ref-t = %f\n"
 107                      // pressure coupling (if active)
 108                      "tau-p = 1\n"
 109                      "ref-p = %f\n"
 110                      "compressibility = 4.5e-5\n"
 111                      // velocity generation
 112                      "gen-vel = yes\n"
 113                      "gen-temp = %f\n"
 114                      // control variable specification
 115                      "%s\n",
 116                      numSteps,
 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)),
 125                      controlVariable);
 126     runner_.useStringAsMdpFile(mdpFileContents);
 127 }
 128
 129 void MultiSimTest::runExitsNormallyTest()
 130 {
 131     if (size_ <= 1)
 132     {
 133         /* Can't test multi-sim without multiple ranks. */
 134         return;
 135     }
 136
 137     const char *pcoupl = GetParam();
 138     organizeMdpFile(pcoupl);
 139     /* Call grompp on every rank - the standard callGrompp() only runs
 140        grompp on rank 0. */
 141     EXPECT_EQ(0, runner_.callGromppOnThisRank());
 142
 143     // mdrun names the files without the rank suffix
 144     runner_.tprFileName_ = mdrunTprFileName_;
 145     ASSERT_EQ(0, runner_.callMdrun(*mdrunCaller_));
 146 }
 147
 148 void MultiSimTest::runMaxhTest()
 149 {
 150     if (size_ <= 1)
 151     {
 152         /* Can't test replica exchange without multiple ranks. */
 153         return;
 154     }
 155
 156     TerminationHelper helper(&fileManager_, mdrunCaller_.get(), &runner_);
 157     // Make sure -maxh has a chance to propagate
 158     int               numSteps = 100;
 159     organizeMdpFile("pcoupl = no", numSteps);
 160     /* Call grompp on every rank - the standard callGrompp() only runs
 161        grompp on rank 0. */
 162     EXPECT_EQ(0, runner_.callGromppOnThisRank());
 163
 164     // mdrun names the files without the rank suffix
 165     runner_.tprFileName_ = mdrunTprFileName_;
 166
 167     // The actual output checkpoint file gets a rank suffix, so
 168     // handle that in the expected result.
 169     std::string expectedCptFileName
 170         = Path::concatenateBeforeExtension(runner_.cptFileName_, formatString("%d", rank_));
 171     helper.runFirstMdrun(expectedCptFileName);
 172     helper.runSecondMdrun();
 173 }
 174
 175 } // namespace
 176 } // namespace