src/gromacs/mdlib/tests/constr_impl.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 "constr_impl.h"
  48
  49 #include "config.h"
  50
  51 #include <assert.h>
  52
  53 #include <cmath>
  54
  55 #include <algorithm>
  56 #include <unordered_map>
  57 #include <vector>
  58
  59 #include <gtest/gtest.h>
  60
  61 #include "gromacs/math/paddedvector.h"
  62 #include "gromacs/math/vec.h"
  63 #include "gromacs/math/vectypes.h"
  64 #include "gromacs/mdlib/constr.h"
  65 #include "gromacs/mdlib/lincs.h"
  66 #include "gromacs/mdlib/shake.h"
  67 #include "gromacs/mdtypes/commrec.h"
  68 #include "gromacs/mdtypes/inputrec.h"
  69 #include "gromacs/mdtypes/mdatom.h"
  70 #include "gromacs/pbcutil/pbc.h"
  71 #include "gromacs/topology/block.h"
  72 #include "gromacs/topology/idef.h"
  73 #include "gromacs/topology/ifunc.h"
  74 #include "gromacs/topology/topology.h"
  75 #include "gromacs/utility/unique_cptr.h"
  76
  77 #include "testutils/testasserts.h"
  78
  79 namespace gmx
  80 {
  81 namespace test
  82 {
  83
  84 /*! \brief
  85  * Initialize and apply SHAKE constraints.
  86  *
  87  * \param[in] testData        Test data structure.
  88  * \param[in] pbc             Periodic boundary data.
  89  */
  90 void applyShake(ConstraintsTestData *testData, t_pbc gmx_unused pbc)
  91 {
  92     shakedata* shaked = shake_init();
  93     make_shake_sblock_serial(shaked, &testData->idef_, testData->md_);
  94     bool       success = constrain_shake(
  95                 nullptr,
  96                 shaked,
  97                 testData->invmass_.data(),
  98                 testData->idef_,
  99                 testData->ir_,
 100                 as_rvec_array(testData->x_.data()),
 101                 as_rvec_array(testData->xPrime_.data()),
 102                 as_rvec_array(testData->xPrime2_.data()),
 103                 &testData->nrnb_,
 104                 testData->md_.lambda,
 105                 &testData->dHdLambda_,
 106                 testData->invdt_,
 107                 as_rvec_array(testData->v_.data()),
 108                 testData->computeVirial_,
 109                 testData->virialScaled_,
 110                 false,
 111                 gmx::ConstraintVariable::Positions);
 112     EXPECT_TRUE(success) << "Test failed with a false return value in SHAKE.";
 113     done_shake(shaked);
 114 }
 115
 116 /*! \brief
 117  * Initialize and apply LINCS constraints.
 118  *
 119  * \param[in] testData        Test data structure.
 120  * \param[in] pbc             Periodic boundary data.
 121  */
 122 void applyLincs(ConstraintsTestData *testData, t_pbc pbc)
 123 {
 124
 125     Lincs                *lincsd;
 126     int                   maxwarn         = 100;
 127     int                   warncount_lincs = 0;
 128     gmx_omp_nthreads_set(emntLINCS, 1);
 129
 130     // Make blocka structure for faster LINCS setup
 131     std::vector<t_blocka> at2con_mt;
 132     at2con_mt.reserve(testData->mtop_.moltype.size());
 133     for (const gmx_moltype_t &moltype : testData->mtop_.moltype)
 134     {
 135         // This function is in constr.cpp
 136         at2con_mt.push_back(make_at2con(moltype,
 137                                         testData->mtop_.ffparams.iparams,
 138                                         flexibleConstraintTreatment(EI_DYNAMICS(testData->ir_.eI))));
 139     }
 140     // Initialize LINCS
 141     lincsd = init_lincs(nullptr, testData->mtop_,
 142                         testData->nflexcon_, at2con_mt,
 143                         false,
 144                         testData->ir_.nLincsIter, testData->ir_.nProjOrder);
 145     set_lincs(testData->idef_, testData->md_, EI_DYNAMICS(testData->ir_.eI), &testData->cr_, lincsd);
 146
 147     // Evaluate constraints
 148     bool success = constrain_lincs(false, testData->ir_, 0, lincsd, testData->md_,
 149                                    &testData->cr_,
 150                                    &testData->ms_,
 151                                    as_rvec_array(testData->x_.data()),
 152                                    as_rvec_array(testData->xPrime_.data()),
 153                                    as_rvec_array(testData->xPrime2_.data()),
 154                                    pbc.box, &pbc,
 155                                    testData->md_.lambda, &testData->dHdLambda_,
 156                                    testData->invdt_,
 157                                    as_rvec_array(testData->v_.data()),
 158                                    testData->computeVirial_, testData->virialScaled_,
 159                                    gmx::ConstraintVariable::Positions,
 160                                    &testData->nrnb_,
 161                                    maxwarn, &warncount_lincs);
 162     EXPECT_TRUE(success) << "Test failed with a false return value in LINCS.";
 163     EXPECT_EQ(warncount_lincs, 0) << "There were warnings in LINCS.";
 164     for (unsigned int i = 0; i < testData->mtop_.moltype.size(); i++)
 165     {
 166         sfree(at2con_mt.at(i).index);
 167         sfree(at2con_mt.at(i).a);
 168     }
 169     done_lincs(lincsd);
 170 }
 171
 172 #if GMX_GPU != GMX_GPU_CUDA
 173 /*! \brief
 174  * Stub for LINCS constraints on CUDA-enabled GPU to satisfy compiler.
 175  *
 176  * \param[in] testData        Test data structure.
 177  * \param[in] pbc             Periodic boundary data.
 178  */
 179 void applyLincsCuda(ConstraintsTestData gmx_unused *testData, t_pbc gmx_unused pbc)
 180 {
 181     FAIL() << "Dummy LINCS CUDA function was called instead of the real one.";
 182 }
 183 #endif
 184
 185 } // namespace test
 186 } // namespace gmx