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Re: [ESPResSo-users] Parallel Running

From: roya moghaddasi
Subject: Re: [ESPResSo-users] Parallel Running
Date: Thu, 18 Dec 2014 16:56:50 +0000 (UTC)

Dear Axel,

By using puts [setmd n_nodes], I found out that it is running in 1 node, but even warm-up steps are recalculating. What should I do to prevent it? Should I add some lines to my scripts before or after integrations?

I would appreciate any help.

On Wednesday, 17 December 2014, 19:22, Axel Arnold <address@hidden> wrote:


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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