[ESPResSo-users] ICCP3M WITH MPI

[marco macis]

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