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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/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"
76 #include "testutils/testasserts.h"
84 * Initialize and apply SHAKE constraints.
86 * \param[in] testData Test data structure.
87 * \param[in] pbc Periodic boundary data.
89 void applyShake(ConstraintsTestData *testData, t_pbc gmx_unused pbc)
91 shakedata* shaked = shake_init();
92 make_shake_sblock_serial(shaked, &testData->idef_, testData->md_);
93 bool success = constrain_shake(
96 testData->invmass_.data(),
99 as_rvec_array(testData->x_.data()),
100 as_rvec_array(testData->xPrime_.data()),
101 as_rvec_array(testData->xPrime2_.data()),
103 testData->md_.lambda,
104 &testData->dHdLambda_,
106 as_rvec_array(testData->v_.data()),
107 testData->computeVirial_,
108 testData->virialScaled_,
110 gmx::ConstraintVariable::Positions);
111 EXPECT_TRUE(success) << "Test failed with a false return value in SHAKE.";
116 * Initialize and apply LINCS constraints.
118 * \param[in] testData Test data structure.
119 * \param[in] pbc Periodic boundary data.
121 void applyLincs(ConstraintsTestData *testData, t_pbc pbc)
126 int warncount_lincs = 0;
127 gmx_omp_nthreads_set(emntLINCS, 1);
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)
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))));
140 lincsd = init_lincs(nullptr, testData->mtop_,
141 testData->nflexcon_, at2con_mt,
143 testData->ir_.nLincsIter, testData->ir_.nProjOrder);
144 set_lincs(testData->idef_, testData->md_, EI_DYNAMICS(testData->ir_.eI), &testData->cr_, lincsd);
146 // Evaluate constraints
147 bool success = constrain_lincs(false, testData->ir_, 0, lincsd, testData->md_,
150 as_rvec_array(testData->x_.data()),
151 as_rvec_array(testData->xPrime_.data()),
152 as_rvec_array(testData->xPrime2_.data()),
154 testData->md_.lambda, &testData->dHdLambda_,
156 as_rvec_array(testData->v_.data()),
157 testData->computeVirial_, testData->virialScaled_,
158 gmx::ConstraintVariable::Positions,
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 (auto &moltype : at2con_mt)
165 sfree(moltype.index);
171 #if GMX_GPU != GMX_GPU_CUDA
173 * Stub for LINCS constraints on CUDA-enabled GPU to satisfy compiler.
175 * \param[in] testData Test data structure.
176 * \param[in] pbc Periodic boundary data.
178 void applyLincsCuda(ConstraintsTestData gmx_unused *testData, t_pbc gmx_unused pbc)
180 FAIL() << "Dummy LINCS CUDA function was called instead of the real one.";