On Wed, Apr 17, 2013, javier alejandro rendon carrillo wrote:
>
>
> *min.in *
> Initial minimisation of our complex
> &cntrl
> imin=1, maxcyc=500, ncyc=200,
> cut=16, ntb=0, igb=1,
> /
>
> this program min.in is saved in the carpet file named complex 1 where im
> running the minimization
>
> N-terminal-2:complex1 javieralejandrorendoncarrillo$
> $AMBERHOME/bin/sander.MPI -O -i min.in -o min_complex.out -p complex.prmtop
> -c complex.inpcrd -r complex_min.crd &
> [2] 1660
> N-terminal-2:complex1 javieralejandrorendoncarrillo$ *At line 524 of file
> mdread.F90 (unit = 5, file = 'min.in')*
> *Fortran runtime error: End of file*
This is odd. Please make sure that the min.in file is what you wrote above,
and that it does not have DOS line endings. I'm not sure what you mean by
"saved in the carpet file", but see if running it "manually" or in a different
way gives a better result. Does the job run correctly in serial mode?
(You don't need parallel execution for a short minimization, but of course you
may want that for subsequent runs).
The error message is at at a point in the code where the code has just rewound
the input file, so it is not clear why it is finding a end-of-file.
...dac
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Received on Wed Apr 17 2013 - 01:00:03 PDT
