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36 * \brief Defines the class to accumulate the data needed for the Leap-Frog integrator tests
38 * \author Artem Zhmurov <zhmurov@gmail.com>
39 * \ingroup module_mdlib
43 #include "leapfrogtestdata.h"
50 #include <unordered_map>
53 #include <gtest/gtest.h>
55 #include "gromacs/gpu_utils/gpu_utils.h"
56 #include "gromacs/math/vec.h"
57 #include "gromacs/math/vectypes.h"
58 #include "gromacs/mdtypes/mdatom.h"
59 #include "gromacs/utility/smalloc.h"
60 #include "gromacs/utility/stringutil.h"
62 #include "testutils/refdata.h"
63 #include "testutils/testasserts.h"
70 LeapFrogTestData::LeapFrogTestData(int numAtoms,
84 inverseMasses_(numAtoms),
85 inverseMassesPerDim_(numAtoms),
86 kineticEnergyData_(numTCoupleGroups == 0 ? 1 : numTCoupleGroups, 0.0, 1),
87 numTCoupleGroups_(numTCoupleGroups)
89 mdAtoms_.nr = numAtoms_;
91 for (int i = 0; i < numAtoms_; i++)
93 // Typical PBC box size is tens of nanometers
94 x_[i][XX] = (i % 21) * 1.0;
95 x_[i][YY] = 6.5 + (i % 13) * (-1.0);
96 x_[i][ZZ] = (i % 32) * (0.0);
98 for (int d = 0; d < DIM; d++)
101 // Thermal velocity is ~1 nm/ps (|v0| = 1-2 nm/ps)
103 // TODO Check what value typical MD forces have (now ~ 1 kJ/mol/nm)
106 x0_[i][d] = x_[i][d];
107 v0_[i][d] = v_[i][d];
109 // Atom masses are ~1-100 g/mol
110 inverseMasses_[i] = 1.0 / (1.0 + i % 100);
111 for (int d = 0; d < DIM; d++)
113 inverseMassesPerDim_[i][d] = inverseMasses_[i];
116 mdAtoms_.invmass = inverseMasses_.data();
117 mdAtoms_.invMassPerDim = as_rvec_array(inverseMassesPerDim_.data());
119 // Temperature coupling
120 snew(mdAtoms_.cTC, numAtoms_);
122 // To do temperature coupling at each step
123 inputRecord_.nsttcouple = 1;
125 if (numTCoupleGroups_ == 0)
127 inputRecord_.etc = TemperatureCoupling::No;
128 for (int i = 0; i < numAtoms_; i++)
132 t_grp_tcstat temperatureCouplingGroupData;
133 temperatureCouplingGroupData.lambda = 1.0;
134 kineticEnergyData_.tcstat[0] = temperatureCouplingGroupData;
138 inputRecord_.etc = TemperatureCoupling::Yes;
139 for (int i = 0; i < numAtoms_; i++)
141 mdAtoms_.cTC[i] = i % numTCoupleGroups_;
143 for (int i = 0; i < numTCoupleGroups_; i++)
145 real tCoupleLambda = 1.0 - (i + 1.0) / 10.0;
146 t_grp_tcstat temperatureCouplingGroupData;
147 temperatureCouplingGroupData.lambda = tCoupleLambda;
148 kineticEnergyData_.tcstat[i] = temperatureCouplingGroupData;
152 inputRecord_.eI = IntegrationAlgorithm::MD;
153 inputRecord_.delta_t = timestep_;
157 state_.box[XX][XX] = 10.0;
158 state_.box[XX][YY] = 0.0;
159 state_.box[XX][ZZ] = 0.0;
161 state_.box[YY][XX] = 0.0;
162 state_.box[YY][YY] = 10.0;
163 state_.box[YY][ZZ] = 0.0;
165 state_.box[ZZ][XX] = 0.0;
166 state_.box[ZZ][YY] = 0.0;
167 state_.box[ZZ][ZZ] = 10.0;
169 mdAtoms_.homenr = numAtoms_;
170 mdAtoms_.haveVsites = false;
171 mdAtoms_.havePartiallyFrozenAtoms = false;
172 mdAtoms_.cFREEZE = nullptr;
173 mdAtoms_.ptype = nullptr;
175 update_ = std::make_unique<Update>(inputRecord_, nullptr);
176 update_->updateAfterPartition(numAtoms,
177 gmx::ArrayRef<const unsigned short>(),
178 gmx::arrayRefFromArray(mdAtoms_.cTC, mdAtoms_.nr));
180 doPressureCouple_ = (nstpcouple != 0);
182 if (doPressureCouple_)
184 inputRecord_.epc = PressureCoupling::ParrinelloRahman;
185 inputRecord_.nstpcouple = nstpcouple;
186 dtPressureCouple_ = inputRecord_.nstpcouple * inputRecord_.delta_t;
188 velocityScalingMatrix_[XX][XX] = 1.2;
189 velocityScalingMatrix_[XX][YY] = 0.0;
190 velocityScalingMatrix_[XX][ZZ] = 0.0;
192 velocityScalingMatrix_[YY][XX] = 0.0;
193 velocityScalingMatrix_[YY][YY] = 0.8;
194 velocityScalingMatrix_[YY][ZZ] = 0.0;
196 velocityScalingMatrix_[ZZ][XX] = 0.0;
197 velocityScalingMatrix_[ZZ][YY] = 0.0;
198 velocityScalingMatrix_[ZZ][ZZ] = 0.9;
202 inputRecord_.epc = PressureCoupling::No;
203 velocityScalingMatrix_[XX][XX] = 1.0;
204 velocityScalingMatrix_[XX][YY] = 0.0;
205 velocityScalingMatrix_[XX][ZZ] = 0.0;
207 velocityScalingMatrix_[YY][XX] = 0.0;
208 velocityScalingMatrix_[YY][YY] = 1.0;
209 velocityScalingMatrix_[YY][ZZ] = 0.0;
211 velocityScalingMatrix_[ZZ][XX] = 0.0;
212 velocityScalingMatrix_[ZZ][YY] = 0.0;
213 velocityScalingMatrix_[ZZ][ZZ] = 1.0;
217 LeapFrogTestData::~LeapFrogTestData()