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Re: [ESPResSo] how to use nemd

From: Torsten Stuehn
Subject: Re: [ESPResSo] how to use nemd
Date: Tue, 23 Mar 2010 12:23:57 +0100
User-agent: Thunderbird (X11/20090812)

Dear Guillaume,

the NEMD feature does only work, if you start ESPResSo with one CPU only.
It does not run in parallel. The number of CPUs can be given to the
ESPResSo start script as a second parameter:

# Espresso <your-tcl-script> 1


Guillaume Larsen wrote:
dear all,

i am experiencing difficulties using the non-equilibrium MD (NEMD) feature of ESPResSo. Trying to initialize the feature with the command "nemd shearrate $n_slabs $shearrate", the following message is returned: {037 NEMD is a single node feature}
does anyone know what is problem?
Thanks in advance,



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Dr. Torsten Stühn
MPI für Polymerforschung
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