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36 * \brief Function to run SHAKE and LINCS on CPU.
38 * Functions used in the test to apply constraints on the test data:
39 * CPU-based implementation and a stub for GPU-based implementation.
41 * \author Artem Zhmurov <zhmurov@gmail.com>
42 * \ingroup module_mdlib
47 #include "constrtestrunners.h"
58 #include <gtest/gtest.h>
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/mdtypes/mdatom.h"
70 #include "gromacs/pbcutil/pbc.h"
71 #include "gromacs/topology/idef.h"
72 #include "gromacs/topology/ifunc.h"
73 #include "gromacs/topology/topology.h"
74 #include "gromacs/utility/listoflists.h"
75 #include "gromacs/utility/unique_cptr.h"
77 #include "testutils/testasserts.h"
85 * Initialize and apply SHAKE constraints.
87 * \param[in] testData Test data structure.
88 * \param[in] pbc Periodic boundary data.
90 void applyShake(ConstraintsTestData* testData, t_pbc gmx_unused pbc)
93 make_shake_sblock_serial(&shaked, testData->idef_.get(), testData->md_);
94 bool success = constrain_shake(
95 nullptr, &shaked, testData->invmass_.data(), *testData->idef_, testData->ir_, testData->x_,
96 testData->xPrime_, testData->xPrime2_, nullptr, &testData->nrnb_, testData->md_.lambda,
97 &testData->dHdLambda_, testData->invdt_, testData->v_, testData->computeVirial_,
98 testData->virialScaled_, false, gmx::ConstraintVariable::Positions);
99 EXPECT_TRUE(success) << "Test failed with a false return value in SHAKE.";
103 * Initialize and apply LINCS constraints.
105 * \param[in] testData Test data structure.
106 * \param[in] pbc Periodic boundary data.
108 void applyLincs(ConstraintsTestData* testData, t_pbc pbc)
113 int warncount_lincs = 0;
114 gmx_omp_nthreads_set(emntLINCS, 1);
116 // Communication record
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)
129 // This function is in constr.cpp
130 at2con_mt.push_back(make_at2con(moltype, testData->mtop_.ffparams.iparams,
131 flexibleConstraintTreatment(EI_DYNAMICS(testData->ir_.eI))));
134 lincsd = init_lincs(nullptr, testData->mtop_, testData->nflexcon_, at2con_mt, false,
135 testData->ir_.nLincsIter, testData->ir_.nProjOrder);
136 set_lincs(*testData->idef_, testData->md_, EI_DYNAMICS(testData->ir_.eI), &cr, lincsd);
138 // Evaluate constraints
139 bool success = constrain_lincs(
140 false, testData->ir_, 0, lincsd, testData->md_, &cr, &ms,
141 testData->x_.arrayRefWithPadding(), testData->xPrime_.arrayRefWithPadding(),
142 testData->xPrime2_.arrayRefWithPadding().unpaddedArrayRef(), pbc.box, &pbc,
143 testData->md_.lambda, &testData->dHdLambda_, testData->invdt_,
144 testData->v_.arrayRefWithPadding().unpaddedArrayRef(), testData->computeVirial_,
145 testData->virialScaled_, gmx::ConstraintVariable::Positions, &testData->nrnb_, maxwarn,
147 EXPECT_TRUE(success) << "Test failed with a false return value in LINCS.";
148 EXPECT_EQ(warncount_lincs, 0) << "There were warnings in LINCS.";
152 #if GMX_GPU != GMX_GPU_CUDA
154 * Stub for GPU version of LINCS constraints to satisfy compiler.
156 * \param[in] testData Test data structure.
157 * \param[in] pbc Periodic boundary data.
159 void applyLincsGpu(ConstraintsTestData gmx_unused* testData, t_pbc gmx_unused pbc)
161 FAIL() << "Dummy LINCS CUDA function was called instead of the real one.";