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# Copyright (C) 2010-2018 The ESPResSo project | |||
# | |||
# This file is part of ESPResSo. | |||
# | |||
# ESPResSo is free software: you can redistribute it and/or modify | |||
# it under the terms of the GNU General Public License as published by | |||
# the Free Software Foundation, either version 3 of the License, or | |||
# (at your option) any later version. | |||
# | |||
# ESPResSo is distributed in the hope that it will be useful, | |||
# but WITHOUT ANY WARRANTY; without even the implied warranty of | |||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | |||
# GNU General Public License for more details. | |||
# | |||
# You should have received a copy of the GNU General Public License | |||
# along with this program. If not, see <http://www.gnu.org/licenses/>. | |||
from __future__ import print_function | |||
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import math | |||
import unittest as ut | |||
import numpy as np | |||
from numpy import linalg as la | |||
from numpy.random import random, seed | |||
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import espressomd | |||
import espressomd.magnetostatics | |||
import espressomd.analyze | |||
import espressomd.cuda_init | |||
import tests_common | |||
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def stopAll(system): | |||
system.part[:].v = np.zeros(3) | |||
system.part[:].omega_body = np.zeros(3) | |||
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@ut.skipIf(not espressomd.gpu_available() or not espressomd.has_features(["DIPOLAR_BARNES_HUT"]), "Features or gpu not available, skipping test!") | |||
class BH_DDS_gpu_multCPU_test(ut.TestCase): | |||
system = espressomd.System(box_l=[1, 1, 1]) | |||
# just some seeding based on 14 | |||
system.seed = [s * 14 for s in range(system.cell_system.get_state()["n_nodes"])] | |||
# just some seeding different from the previous one | |||
np.random.seed(71) | |||
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def vectorsTheSame(self, a, b): | |||
tol = 5E-2 | |||
vec_len = la.norm(a - b) | |||
rel = 2 * vec_len / (la.norm(a) + la.norm(b)) | |||
return rel <= tol | |||
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def run_test_case(self): | |||
pf_bh_gpu = 2.34 | |||
pf_dds_gpu = 3.524 | |||
ratio_dawaanr_bh_gpu = pf_dds_gpu / pf_bh_gpu | |||
l = 15 | |||
self.system.box_l = [l, l, l] | |||
self.system.periodicity = [0, 0, 0] | |||
self.system.time_step = 1E-4 | |||
self.system.cell_system.skin = 0.1 | |||
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part_dip = np.zeros((3)) | |||
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for n in [128, 541]: | |||
dipole_modulus = 1.3 | |||
# scale the box for a large number of particles: | |||
if n > 1000: | |||
l *= (n / 541) ** (1 / 3.0) | |||
for i in range(n): | |||
part_pos = np.array(random(3)) * l | |||
costheta = 2 * random() - 1 | |||
sintheta = np.sin(np.arccos(costheta)) | |||
phi = 2 * np.pi * random() | |||
part_dip[0] = sintheta * np.cos(phi) * dipole_modulus | |||
part_dip[1] = sintheta * np.sin(phi) * dipole_modulus | |||
part_dip[2] = costheta * dipole_modulus | |||
self.system.part.add(id=i, type=0, pos=part_pos, dip=part_dip, v=np.array( | |||
[0, 0, 0]), omega_body=np.array([0, 0, 0])) | |||
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self.system.non_bonded_inter[0, 0].lennard_jones.set_params( | |||
epsilon=10.0, sigma=0.5, | |||
cutoff=0.55, shift="auto") | |||
self.system.thermostat.set_langevin(kT=0.0, gamma=10.0, seed=42) | |||
stopAll(self.system) | |||
self.system.integrator.set_vv() | |||
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self.system.non_bonded_inter[0, 0].lennard_jones.set_params( | |||
epsilon=0.0, sigma=0.0, | |||
cutoff=-1, shift=0.0) | |||
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self.system.cell_system.skin = 0.0 | |||
self.system.time_step = 0.01 | |||
self.system.thermostat.turn_off() | |||
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# gamma should be zero in order to avoid the noise term in force | |||
# and torque | |||
self.system.thermostat.set_langevin(kT=1.297, gamma=0.0) | |||
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dds_gpu = espressomd.magnetostatics.DipolarDirectSumGpu( | |||
prefactor=pf_dds_gpu) | |||
self.system.actors.add(dds_gpu) | |||
self.system.integrator.run(steps=0, recalc_forces=True) | |||
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dawaanr_f = [] | |||
dawaanr_t = [] | |||
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for i in range(n): | |||
dawaanr_f.append(self.system.part[i].f) | |||
dawaanr_t.append(self.system.part[i].torque_lab) | |||
dawaanr_e = espressomd.analyze.Analysis( | |||
self.system).energy()["total"] | |||
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del dds_gpu | |||
self.system.actors.clear() | |||
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self.system.integrator.run(steps=0, recalc_forces=True) | |||
bh_gpu = espressomd.magnetostatics.DipolarBarnesHutGpu( | |||
prefactor=pf_bh_gpu, epssq=200.0, itolsq=8.0) | |||
self.system.actors.add(bh_gpu) | |||
self.system.integrator.run(steps=0, recalc_forces=True) | |||
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bhgpu_f = [] | |||
bhgpu_t = [] | |||
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for i in range(n): | |||
bhgpu_f.append(self.system.part[i].f) | |||
bhgpu_t.append(self.system.part[i].torque_lab) | |||
bhgpu_e = espressomd.analyze.Analysis( | |||
self.system).energy()["total"] | |||
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# compare | |||
for i in range(n): | |||
self.assertTrue( | |||
self.vectorsTheSame( | |||
np.array( | |||
dawaanr_t[i]), ratio_dawaanr_bh_gpu * np.array( | |||
bhgpu_t[i])), | |||
msg='Torques on particle do not match. i={0} dawaanr_t={1} ratio_dawaanr_bh_gpu*bhgpu_t={2}'.format(i, np.array(dawaanr_t[i]), ratio_dawaanr_bh_gpu * np.array(bhgpu_t[i]))) | |||
self.assertTrue( | |||
self.vectorsTheSame( | |||
np.array( | |||
dawaanr_f[i]), ratio_dawaanr_bh_gpu * np.array( | |||
bhgpu_f[i])), | |||
msg='Forces on particle do not match: i={0} dawaanr_f={1} ratio_dawaanr_bh_gpu*bhgpu_f={2}'.format(i, np.array(dawaanr_f[i]), ratio_dawaanr_bh_gpu * np.array(bhgpu_f[i]))) | |||
self.assertTrue( | |||
abs(dawaanr_e - bhgpu_e * ratio_dawaanr_bh_gpu) <= abs( | |||
1E-3 * dawaanr_e), | |||
msg='Energies for dawaanr {0} and bh_gpu {1} do not match.'.format(dawaanr_e, ratio_dawaanr_bh_gpu * bhgpu_e)) | |||
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self.system.integrator.run(steps=0, recalc_forces=True) | |||
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del bh_gpu | |||
self.system.actors.clear() | |||
self.system.part.clear() | |||
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def test(self): | |||
self.run_test_case() | |||
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if __name__ == '__main__': | |||
ut.main() |