|
From: | marco macis |
Subject: | [ESPResSo-users] ICCP3M WITH MPI |
Date: | Wed, 1 Apr 2015 13:51:18 +0200 |
Hello,
I am trying to set up a model to simulate the behaviour of ions in solution in presence of a permittivity discontinuity with iccp3m using mpi but it doesn't work.
My model consist in two walls in the center of the box and 602 ions in solution.
I made three different tests:
- Only Lennard-Jones parameters activated for ions and walls particles: it runs ok with mpi.
- Lennard-Jones parameters plus inter coulomb p3m for the ions in solutions: it runs ok with mpi
- Lennard-Jones parameters plus inter coulomb p3m for ions in solutions plus iccp3m for highlight the discontinuity of permittivity between walls and bulk: it runs ok without mpi but not when I activate it.
The error that appears it seems relative to the level of tcl list normals, the programs say “couldn't understand 0 0 ..” when it tries to implement iccp3m algorithm.
In attachment the portion of my input where I build the walls
#walls
set normals ""
set areas ""
set sigmas ""
set epsilons ""
set l 100
set lx 100
set ly 100
set lz 100
setmd box $lx $ly $lz
set numero $l
set contatore 0
for {set i 1} {$i < $numero} {incr i} {
for {set j 1} {$j < $numero} {incr j} {
set x $j
set y $i
set z 52
lappend normals {0 0 1}
lappend areas 1
lappend sigmas 0
lappend epsilons 2000
set type 2
part $contatore pos $x $y $z type $type q 0 v 0.0 0.0 0.0 fix
incr contatore
}
}
for {set i 1} {$i < $numero} {incr i} {
for {set j 1} {$j < $numero} {incr j} {
set x $j
set y $i
set z 48
lappend normals {0 0 -1}
lappend areas 1
lappend sigmas 0
lappend epsilons 2000
set type 2
part $contatore pos $x $y $z type $type q 0 v 0.0 0.0 0.0 fix
incr contatore
}
}
…
…
and i attached the portion where I call the electrostatic
inter coulomb 7.1432034 p3m tunev2 accuracy 1e-3
iccp3m 19602 convergence 1e-3 areas $areas normals $normals sigmas $sigmas epsilons $epsilons
Do you have any suggestion for my problem?
Thank you very much
Marco
[Prev in Thread] | Current Thread | [Next in Thread] |