def test(self):
from espressomd.electrostatics import P3MGPU
es = espressomd.System(box_l=[10.0, 10.0, 10.0])
test_params = {}
test_params["prefactor"] = 2
test_params["cao"] = 2
test_params["r_cut"] = 0.9
test_params["accuracy"] = 1e-1
test_params["mesh"] = [10, 10, 10]
test_params["epsilon"] = 20.0
test_params["alpha"] = 1.1
test_params["tune"] = False
p3m = P3MGPU(**test_params)
es.actors.add(p3m)
assert_params_match(self, test_params, p3m.get_params())
def test(self):
from espressomd.electrostatics import P3MGPU
es = espressomd.System(box_l=[10.0, 10.0, 10.0])
es.seed = es.cell_system.get_state()['n_nodes'] * [1234]
test_params = {}
test_params["prefactor"] = 2
test_params["cao"] = 2
test_params["r_cut"] = 0.9
test_params["accuracy"] = 1e-1
test_params["mesh"] = [10, 10, 10]
test_params["epsilon"] = 20.0
test_params["alpha"] = 1.1
test_params["tune"] = False
p3m = P3MGPU(**test_params)
es.actors.add(p3m)
self.assertTrue(params_match(test_params, p3m.get_params()))
max_displacement=0.01)
system.integrator.run(n_max_steps)
system.integrator.set_vv()
print("After: {:.2e}".format(system.analysis.energy()["total"]))
# THERMOSTAT
if not args.drude:
system.thermostat.set_langevin(kT=temperature_com,
gamma=gamma_com,
seed=42)
# ELECTROSTATICS
if args.gpup3m:
from espressomd.electrostatics import P3MGPU
print("\n-->Tune P3M GPU")
p3m = P3MGPU(prefactor=coulomb_prefactor, accuracy=1e-3)
else:
print("\n-->Tune P3M CPU")
p3m = P3M(prefactor=coulomb_prefactor, accuracy=1e-3)
system.actors.add(p3m)
if args.drude:
print("-->Adding Drude related bonds")
thermalized_dist_bond = ThermalizedBond(temp_com=temperature_com,
gamma_com=gamma_com,
temp_distance=temperature_drude,
gamma_distance=gamma_drude,
r_cut=min(lj_sigmas.values()) *
0.5,
seed=123)