src/gromacs/mdlib/tests/constrtestrunners.cpp

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  35 /*! \internal \file
  36  * \brief Function to run SHAKE and LINCS on CPU.
  37  *
  38  * Functions used in the test to apply constraints on the test data:
  39  * CPU-based implementation and a stub for GPU-based implementation.
  40  *
  41  * \author Artem Zhmurov <zhmurov@gmail.com>
  42  * \ingroup module_mdlib
  43  */
  44
  45 #include "gmxpre.h"
  46
  47 #include "constrtestrunners.h"
  48
  49 #include "config.h"
  50
  51 #include <assert.h>
  52
  53 #include <cmath>
  54
  55 #include <algorithm>
  56 #include <vector>
  57
  58 #include <gtest/gtest.h>
  59
  60 #include "gromacs/math/paddedvector.h"
  61 #include "gromacs/math/vec.h"
  62 #include "gromacs/math/vectypes.h"
  63 #include "gromacs/mdlib/constr.h"
  64 #include "gromacs/mdlib/lincs.h"
  65 #include "gromacs/mdlib/shake.h"
  66 #include "gromacs/mdrunutility/multisim.h"
  67 #include "gromacs/mdtypes/commrec.h"
  68 #include "gromacs/mdtypes/inputrec.h"
  69 #include "gromacs/pbcutil/pbc.h"
  70 #include "gromacs/topology/idef.h"
  71 #include "gromacs/topology/ifunc.h"
  72 #include "gromacs/topology/topology.h"
  73 #include "gromacs/utility/listoflists.h"
  74 #include "gromacs/utility/unique_cptr.h"
  75
  76 #include "testutils/testasserts.h"
  77
  78 namespace gmx
  79 {
  80 namespace test
  81 {
  82
  83 void ShakeConstraintsRunner::applyConstraints(ConstraintsTestData* testData, t_pbc /* pbc */)
  84 {
  85     shakedata shaked;
  86     make_shake_sblock_serial(&shaked, testData->idef_.get(), testData->numAtoms_);
  87     bool success = constrain_shake(nullptr,
  88                                    &shaked,
  89                                    testData->invmass_,
  90                                    *testData->idef_,
  91                                    testData->ir_,
  92                                    testData->x_,
  93                                    testData->xPrime_,
  94                                    testData->xPrime2_,
  95                                    nullptr,
  96                                    &testData->nrnb_,
  97                                    testData->lambda_,
  98                                    &testData->dHdLambda_,
  99                                    testData->invdt_,
 100                                    testData->v_,
 101                                    testData->computeVirial_,
 102                                    testData->virialScaled_,
 103                                    false,
 104                                    gmx::ConstraintVariable::Positions);
 105     EXPECT_TRUE(success) << "Test failed with a false return value in SHAKE.";
 106 }
 107
 108 void LincsConstraintsRunner::applyConstraints(ConstraintsTestData* testData, t_pbc pbc)
 109 {
 110
 111     Lincs* lincsd;
 112     int    maxwarn         = 100;
 113     int    warncount_lincs = 0;
 114     gmx_omp_nthreads_set(ModuleMultiThread::Lincs, 1);
 115
 116     // Communication record
 117     t_commrec cr;
 118     cr.nnodes = 1;
 119     cr.dd     = nullptr;
 120
 121     // Multi-sim record
 122     gmx_multisim_t ms{ 1, 0, MPI_COMM_NULL, MPI_COMM_NULL };
 123
 124     // Make blocka structure for faster LINCS setup
 125     std::vector<ListOfLists<int>> at2con_mt;
 126     at2con_mt.reserve(testData->mtop_.moltype.size());
 127     for (const gmx_moltype_t& moltype : testData->mtop_.moltype)
 128     {
 129         // This function is in constr.cpp
 130         at2con_mt.push_back(make_at2con(moltype,
 131                                         testData->mtop_.ffparams.iparams,
 132                                         flexibleConstraintTreatment(EI_DYNAMICS(testData->ir_.eI))));
 133     }
 134     // Initialize LINCS
 135     lincsd = init_lincs(nullptr,
 136                         testData->mtop_,
 137                         testData->nflexcon_,
 138                         at2con_mt,
 139                         false,
 140                         testData->ir_.nLincsIter,
 141                         testData->ir_.nProjOrder,
 142                         nullptr);
 143     set_lincs(*testData->idef_,
 144               testData->numAtoms_,
 145               testData->invmass_,
 146               testData->lambda_,
 147               EI_DYNAMICS(testData->ir_.eI),
 148               &cr,
 149               lincsd);
 150
 151     // Evaluate constraints
 152     bool success = constrain_lincs(false,
 153                                    testData->ir_,
 154                                    0,
 155                                    lincsd,
 156                                    testData->invmass_,
 157                                    &cr,
 158                                    &ms,
 159                                    testData->x_.arrayRefWithPadding(),
 160                                    testData->xPrime_.arrayRefWithPadding(),
 161                                    testData->xPrime2_.arrayRefWithPadding().unpaddedArrayRef(),
 162                                    pbc.box,
 163                                    &pbc,
 164                                    testData->hasMassPerturbed_,
 165                                    testData->lambda_,
 166                                    &testData->dHdLambda_,
 167                                    testData->invdt_,
 168                                    testData->v_.arrayRefWithPadding().unpaddedArrayRef(),
 169                                    testData->computeVirial_,
 170                                    testData->virialScaled_,
 171                                    gmx::ConstraintVariable::Positions,
 172                                    &testData->nrnb_,
 173                                    maxwarn,
 174                                    &warncount_lincs);
 175     EXPECT_TRUE(success) << "Test failed with a false return value in LINCS.";
 176     EXPECT_EQ(warncount_lincs, 0) << "There were warnings in LINCS.";
 177     done_lincs(lincsd);
 178 }
 179
 180 } // namespace test
 181 } // namespace gmx