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Re: [ESPResSo-users] Parallel Running

From: Axel Arnold
Subject: Re: [ESPResSo-users] Parallel Running
Date: Wed, 17 Dec 2014 16:52:36 +0100


As you have a loop, there should be 30 repetitions. If your MPI is misconfigured, you can actually end up with two independent Espresso instances, printing 30x number of cores. Add a "puts [setmd n_nodes]" to the script to see how many cores Espresso is working on.


JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart
Phone: +49 711 685 67609

On 17 Dec 2014, at 08:31, roya moghaddasi <address@hidden> wrote:

Dear Espresso users,

I have this loop in my script:

set bj 0.1
for {set b 1} {$b<30} {incr b} {
set bj [expr $bj+0.1]
puts "$bj"
puts [inter coulomb $bj p3m tune accuracy $accuracy]
integrate 100

when I want to run my script parallel, the steps of the above loop are recalculated over and over again!
Could anyone help me solve it?


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