Comments (5)
@KonradBreitsprecher: Is this still broken?
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Well, there are no further relevant commits on ELC after the Aug 2014 fixes, so I would say yes.
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So I digged into this again, the following script sometimes fails and sometimes works, even though p3m tunes to the same values. Note that in the current branch, the dielectric contrast feature is not interfaced.
import numpy as np
import espressomd
from espressomd.electrostatics import P3M, P3M_GPU
from espressomd import electrostatic_extensions
S = espressomd.System()
box_l = 10.0
bl2 = box_l/2.0
elc_gap = 5.0
box_z = box_l+elc_gap
S.box_l = [box_l, box_l, box_z]
S.time_step = 0.001
S.cell_system.skin=0.4
d=0.8
S.part.add(pos = [bl2, bl2, box_l-d], q = 1, fix = [1,1,1])
S.part.add(pos = [bl2, bl2/2.0, bl2], q = -0.5, fix=[1,1,1])
S.part.add(pos = [bl2, bl2*3.0/2.0, bl2], q = -0.5, fix=[1,1,1])
p3m = P3M(bjerrum_length=1.0, accuracy=1e-3)
elc = electrostatic_extensions.ELC(gap_size = elc_gap, maxPWerror = 1e-4, di_mid_top = 1000, di_mid_bot = 1000)
S.actors.add(p3m)
S.actors.add(elc)
n=100
ret = []
for i in range(n):
z= box_l-d - 1.0*i/n*(box_l-2*d)
S.part[0].pos = [bl2, bl2, z]
S.integrator.run(0)
ret.append([z, S.part[0].f[2]])
np.savetxt("elc.dat", ret)
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@KonradBreitsprecher is this resolved?
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Yes! Is tested and can be closed via #1638
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