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/mdtypes/commrec.h"
  67 #include "gromacs/mdtypes/inputrec.h"
  68 #include "gromacs/mdtypes/mdatom.h"
  69 #include "gromacs/pbcutil/pbc.h"
  70 #include "gromacs/topology/block.h"
  71 #include "gromacs/topology/idef.h"
  72 #include "gromacs/topology/ifunc.h"
  73 #include "gromacs/topology/topology.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 /*! \brief
  84  * Initialize and apply SHAKE constraints.
  85  *
  86  * \param[in] testData        Test data structure.
  87  * \param[in] pbc             Periodic boundary data.
  88  */
  89 void applyShake(ConstraintsTestData *testData, t_pbc gmx_unused pbc)
  90 {
  91     shakedata* shaked = shake_init();
  92     make_shake_sblock_serial(shaked, &testData->idef_, testData->md_);
  93     bool       success = constrain_shake(
  94                 nullptr,
  95                 shaked,
  96                 testData->invmass_.data(),
  97                 testData->idef_,
  98                 testData->ir_,
  99                 as_rvec_array(testData->x_.data()),
 100                 as_rvec_array(testData->xPrime_.data()),
 101                 as_rvec_array(testData->xPrime2_.data()),
 102                 &testData->nrnb_,
 103                 testData->md_.lambda,
 104                 &testData->dHdLambda_,
 105                 testData->invdt_,
 106                 as_rvec_array(testData->v_.data()),
 107                 testData->computeVirial_,
 108                 testData->virialScaled_,
 109                 false,
 110                 gmx::ConstraintVariable::Positions);
 111     EXPECT_TRUE(success) << "Test failed with a false return value in SHAKE.";
 112     done_shake(shaked);
 113 }
 114
 115 /*! \brief
 116  * Initialize and apply LINCS constraints.
 117  *
 118  * \param[in] testData        Test data structure.
 119  * \param[in] pbc             Periodic boundary data.
 120  */
 121 void applyLincs(ConstraintsTestData *testData, t_pbc pbc)
 122 {
 123
 124     Lincs                *lincsd;
 125     int                   maxwarn         = 100;
 126     int                   warncount_lincs = 0;
 127     gmx_omp_nthreads_set(emntLINCS, 1);
 128
 129     // Make blocka structure for faster LINCS setup
 130     std::vector<t_blocka> at2con_mt;
 131     at2con_mt.reserve(testData->mtop_.moltype.size());
 132     for (const gmx_moltype_t &moltype : testData->mtop_.moltype)
 133     {
 134         // This function is in constr.cpp
 135         at2con_mt.push_back(make_at2con(moltype,
 136                                         testData->mtop_.ffparams.iparams,
 137                                         flexibleConstraintTreatment(EI_DYNAMICS(testData->ir_.eI))));
 138     }
 139     // Initialize LINCS
 140     lincsd = init_lincs(nullptr, testData->mtop_,
 141                         testData->nflexcon_, at2con_mt,
 142                         false,
 143                         testData->ir_.nLincsIter, testData->ir_.nProjOrder);
 144     set_lincs(testData->idef_, testData->md_, EI_DYNAMICS(testData->ir_.eI), &testData->cr_, lincsd);
 145
 146     // Evaluate constraints
 147     bool success = constrain_lincs(false, testData->ir_, 0, lincsd, testData->md_,
 148                                    &testData->cr_,
 149                                    &testData->ms_,
 150                                    as_rvec_array(testData->x_.data()),
 151                                    as_rvec_array(testData->xPrime_.data()),
 152                                    as_rvec_array(testData->xPrime2_.data()),
 153                                    pbc.box, &pbc,
 154                                    testData->md_.lambda, &testData->dHdLambda_,
 155                                    testData->invdt_,
 156                                    as_rvec_array(testData->v_.data()),
 157                                    testData->computeVirial_, testData->virialScaled_,
 158                                    gmx::ConstraintVariable::Positions,
 159                                    &testData->nrnb_,
 160                                    maxwarn, &warncount_lincs);
 161     EXPECT_TRUE(success) << "Test failed with a false return value in LINCS.";
 162     EXPECT_EQ(warncount_lincs, 0) << "There were warnings in LINCS.";
 163     for (unsigned int i = 0; i < testData->mtop_.moltype.size(); i++)
 164     {
 165         sfree(at2con_mt.at(i).index);
 166         sfree(at2con_mt.at(i).a);
 167     }
 168     done_lincs(lincsd);
 169 }
 170
 171 #if GMX_GPU != GMX_GPU_CUDA
 172 /*! \brief
 173  * Stub for LINCS constraints on CUDA-enabled GPU to satisfy compiler.
 174  *
 175  * \param[in] testData        Test data structure.
 176  * \param[in] pbc             Periodic boundary data.
 177  */
 178 void applyLincsCuda(ConstraintsTestData gmx_unused *testData, t_pbc gmx_unused pbc)
 179 {
 180     FAIL() << "Dummy LINCS CUDA function was called instead of the real one.";
 181 }
 182 #endif
 183
 184 } // namespace test
 185 } // namespace gmx