diff --git a/src/script_interface/lbboundaries/LBBoundary.hpp b/src/script_interface/lbboundaries/LBBoundary.hpp index cfa46fc75a5..55bd59b6198 100644 --- a/src/script_interface/lbboundaries/LBBoundary.hpp +++ b/src/script_interface/lbboundaries/LBBoundary.hpp @@ -67,11 +67,9 @@ class LBBoundary : public AutoParameters { if (name == "get_force") { // The get force method uses mpi callbacks on lb cpu if (this_node == 0) { - const auto rho = lb_lbfluid_get_density(); const auto agrid = lb_lbfluid_get_agrid(); const auto tau = lb_lbfluid_get_tau(); - const double unit_conversion = - agrid * agrid * agrid * agrid / rho / tau / tau; + const double unit_conversion = agrid / tau / tau; return m_lbboundary->get_force() * unit_conversion; } return none; diff --git a/testsuite/python/CMakeLists.txt b/testsuite/python/CMakeLists.txt index a06b5e8bf59..1c02b277167 100644 --- a/testsuite/python/CMakeLists.txt +++ b/testsuite/python/CMakeLists.txt @@ -121,7 +121,7 @@ python_test(FILE reaction_ensemble.py MAX_NUM_PROC 4) python_test(FILE widom_insertion.py MAX_NUM_PROC 1) python_test(FILE constant_pH.py MAX_NUM_PROC 4) python_test(FILE writevtf.py MAX_NUM_PROC 4) -python_test(FILE lb_stokes_sphere.py MAX_NUM_PROC 2 LABELS gpu long) +python_test(FILE lb_stokes_sphere.py MAX_NUM_PROC 4 LABELS gpu long) python_test(FILE ek_fluctuations.py MAX_NUM_PROC 1 LABELS gpu) python_test(FILE ek_charged_plate.py MAX_NUM_PROC 1 LABELS gpu) python_test(FILE ek_eof_one_species_x.py MAX_NUM_PROC 1 LABELS gpu) @@ -179,6 +179,7 @@ python_test(FILE thermalized_bond.py MAX_NUM_PROC 4) python_test(FILE thole.py MAX_NUM_PROC 4) python_test(FILE lb_switch.py MAX_NUM_PROC 1 LABELS gpu) python_test(FILE lb_boundary_velocity.py MAX_NUM_PROC 1) +python_test(FILE lb_boundary_volume_force.py MAX_NUM_PROC 4) python_test(FILE lb_thermo_virtual.py MAX_NUM_PROC 2 LABELS gpu) python_test(FILE lb_poiseuille.py MAX_NUM_PROC 4 LABELS gpu) python_test(FILE lb_poiseuille_cylinder.py MAX_NUM_PROC 2 LABELS gpu) diff --git a/testsuite/python/lb_boundary_volume_force.py b/testsuite/python/lb_boundary_volume_force.py new file mode 100644 index 00000000000..d23ca756d79 --- /dev/null +++ b/testsuite/python/lb_boundary_volume_force.py @@ -0,0 +1,116 @@ +# Copyright (C) 2010-2019 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 . +import unittest as ut +import unittest_decorators as utx +import numpy as np + +import espressomd.lb +import espressomd.lbboundaries +import espressomd.shapes + + +""" +Checks force on lb boundaries for a fluid with a uniform volume force +""" + + +AGRID = 0.5 +EXT_FORCE = np.array([-.01, 0.02, 0.03]) +VISC = 3.5 +DENS = 1.5 +TIME_STEP = 0.05 +LB_PARAMS = {'agrid': AGRID, + 'dens': DENS, + 'visc': VISC, + 'tau': TIME_STEP, + 'ext_force_density': EXT_FORCE} + + +class LBBoundaryForceCommon: + + """Base class of the test that holds the test logic.""" + lbf = None + system = espressomd.System(box_l=np.array([12.0, 4.0, 4.0]) * AGRID) + system.time_step = TIME_STEP + system.cell_system.skin = 0.4 * AGRID + + def count_fluid_nodes(self): + # Count non-boundary nodes: + fluid_nodes = 0 + for n in self.lbf.nodes(): + if not n.boundary: + fluid_nodes += 1 + return fluid_nodes + + def test(self): + """ + Integrate the LB fluid until steady state is reached within a certain + accuracy. Then compare the foce balance between force exerted on fluid + and forces acting on the boundaries. + + """ + self.system.actors.clear() + self.system.lbboundaries.clear() + self.system.actors.add(self.lbf) + wall_shape1 = espressomd.shapes.Wall(normal=[1, 0, 0], dist=AGRID) + wall_shape2 = espressomd.shapes.Wall( + normal=[-1, 0, 0], dist=-(self.system.box_l[0] - AGRID)) + wall1 = espressomd.lbboundaries.LBBoundary(shape=wall_shape1) + wall2 = espressomd.lbboundaries.LBBoundary(shape=wall_shape2) + + self.system.lbboundaries.add(wall1) + self.system.lbboundaries.add(wall2) + fluid_nodes = self.count_fluid_nodes() + + self.system.integrator.run(20) + diff = float("inf") + old_val = float("inf") + while diff > 0.002: + self.system.integrator.run(10) + new_val = wall1.get_force()[0] + diff = abs(new_val - old_val) + old_val = new_val + + surface_area = self.system.box_l[1] * self.system.box_l[2] + expected_force = fluid_nodes * AGRID**3 * \ + np.copy(self.lbf.ext_force_density) + measured_force = np.array(wall1.get_force()) + \ + np.array(wall2.get_force()) + np.testing.assert_allclose(measured_force, expected_force, atol=2E-2) + + +@utx.skipIfMissingFeatures(['LB_BOUNDARIES', 'EXTERNAL_FORCES']) +class LBCPUBoundaryForce(ut.TestCase, LBBoundaryForceCommon): + + """Test for the CPU implementation of the LB.""" + + def setUp(self): + self.lbf = espressomd.lb.LBFluid(**LB_PARAMS) + + +@utx.skipIfMissingGPU() +@utx.skipIfMissingFeatures(['LB_BOUNDARIES_GPU', 'EXTERNAL_FORCES']) +class LBGPUBoundaryForce(ut.TestCase, LBBoundaryForceCommon): + + """Test for the GPU implementation of the LB.""" + + def setUp(self): + self.lbf = espressomd.lb.LBFluidGPU(**LB_PARAMS) + + +if __name__ == '__main__': + ut.main() diff --git a/testsuite/python/lb_shear.py b/testsuite/python/lb_shear.py index 2673252a5ec..9bc866768c8 100644 --- a/testsuite/python/lb_shear.py +++ b/testsuite/python/lb_shear.py @@ -83,7 +83,6 @@ def shear_flow(x, t, nu, v, h, k_max): class LBShearCommon: """Base class of the test that holds the test logic.""" - lbf = None system = espressomd.System(box_l=[H + 2. * AGRID, W, W]) @@ -98,9 +97,14 @@ def check_profile(self, shear_plane_normal, shear_direction): """ self.system.lbboundaries.clear() self.system.actors.clear() + try: + del self.lbf + except BaseException: + pass self.system.box_l = np.max( ((W, W, W), shear_plane_normal * (H + 2 * AGRID)), 0) + self.lbf = self.lb_class(**LB_PARAMS) self.system.actors.add(self.lbf) wall_shape1 = espressomd.shapes.Wall( @@ -164,8 +168,8 @@ def check_profile(self, shear_plane_normal, shear_direction): np.copy(wall1.get_force()), -np.copy(wall2.get_force()), atol=1E-4) - np.testing.assert_allclose(np.copy(wall1.get_force()), - shear_direction * SHEAR_VELOCITY / H * W**2 * VISC, atol=2E-4) + np.testing.assert_allclose(np.dot(np.copy(wall1.get_force()), shear_direction), + SHEAR_VELOCITY / H * W**2 * dynamic_viscosity, atol=2E-4) def test(self): x = np.array((1, 0, 0), dtype=float) @@ -185,7 +189,7 @@ class LBCPUShear(ut.TestCase, LBShearCommon): """Test for the CPU implementation of the LB.""" def setUp(self): - self.lbf = espressomd.lb.LBFluid(**LB_PARAMS) + self.lb_class = espressomd.lb.LBFluid @utx.skipIfMissingGPU() @@ -195,7 +199,7 @@ class LBGPUShear(ut.TestCase, LBShearCommon): """Test for the GPU implementation of the LB.""" def setUp(self): - self.lbf = espressomd.lb.LBFluidGPU(**LB_PARAMS) + self.lb_class = espressomd.lb.LBFluidGPU if __name__ == '__main__': diff --git a/testsuite/python/lb_stokes_sphere.py b/testsuite/python/lb_stokes_sphere.py index feb5b90c4e9..103a1d48b0f 100644 --- a/testsuite/python/lb_stokes_sphere.py +++ b/testsuite/python/lb_stokes_sphere.py @@ -42,10 +42,10 @@ 'visc': KVISC, 'tau': TIME_STEP} # System setup -radius = 8 * AGRID -box_width = 62 * AGRID +radius = 7 * AGRID +box_width = 52 * AGRID real_width = box_width + 2 * AGRID -box_length = 62 * AGRID +box_length = 54 * AGRID c_s = np.sqrt(1. / 3. * AGRID**2 / TIME_STEP**2) v = [0, 0, 0.2 * c_s] # The boundary slip @@ -91,10 +91,11 @@ def size(vector): return np.sqrt(tmp) last_force = -1000. - stokes_force = 6 * np.pi * KVISC * radius * size(v) + dynamic_viscosity = self.lbf.viscosity * self.lbf.density + stokes_force = 6 * np.pi * dynamic_viscosity * radius * size(v) self.system.integrator.run(35) while True: - self.system.integrator.run(10) + self.system.integrator.run(5) force = np.linalg.norm(sphere.get_force()) if np.abs(last_force - force) < 0.01 * stokes_force: break