Error while running a simple MD calculation

nagesh nageshid... at gmail.com
Thu Jan 14 00:27:13 CET 2010


Hello everyone,

I am trying to run a simple MD calculation on a nafion chain in
presence of water and hydronium ions. The forcefield parameters are
included directly in the input file itself. The psf file was generated
by following the sample psf's in CP2K.

Now, I am getting an error which is read  as " forrtl: severe (64):
input conversion error, unit -5, file Internal Formatted Read".

Please find all related files including the error file for the
simulation in " nafch3.rar" and let me know if you need anything else.

The job was run serially and I am using CP2K version 2.0.1, compiled
on Linux-x86-64 architecture.

Any help is really appreciated.

Nagesh



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