FIST-MM with charmm36 problem

tarak karmakar tarak... at gmail.com
Mon Dec 2 07:09:08 CET 2013


Dear All,

I'm trying to perform classical simulation of a small molecule in CP2K
through FIST. The psf file I have generated from top_all36_cgenff.rtf and
the parameters from par_all36_cgenff.prm.

While running the simulations I got the following error.
forrtl: severe (64): input conversion error, unit -5, file Internal
Formatted Read
Image              PC                Routine            Line
Source
cp2k.popt          000000000238285A  Unknown               Unknown  Unknown
cp2k.popt          0000000002381356  Unknown               Unknown  Unknown
cp2k.popt          000000000232E9F0  Unknown               Unknown  Unknown
cp2k.popt          00000000022E243E  Unknown               Unknown  Unknown
cp2k.popt          00000000022E197F  Unknown               Unknown  Unknown
cp2k.popt          00000000022FE336  Unknown               Unknown  Unknown

I checked the CP2K mailing list and saw some posts, telling the format of
the psf should be proper. Then to check the spacing and all, I compare my
psf file with the available psf file given in the cp2k test files. I'm not
sure of this error massage. Any suggestions would be appreciated.
Please untar the tar.gz folder
tar -xvf omp_only.tar.gz


Thanks and regards,
Tarak
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