First, it may not be worthwhile to use MPI for minimization, and in any
case, to debug it is best to use plain sander.
Is there anything in min1.out? min2.out?
Bill
On 9/5/18 1:54 AM, maryam azimzadehirani wrote:
> Dear AMBER users,
> I am trying to carry out energy minimization with sander.MPI. The latest
> error I received is:
>
>
> *At line 291 of file set.F90Fortran runtime error: Bad value during integer
> read*
>
> There is not enough explanation for me to fix the error. Here I copied my
> input
> script to use sander.MPI
>
> #PBS -N myjob
> #PBS -m abe
> #PBS -M maryam.azimzadeh.sharif.edu
> #PBS -l nodes=1:ppn=24
> #PBS -q LSPR
> cd $PBS_O_WORKDIR
>
> /root/amber16/bin/sander.MPI -O -i min1.in -o min1.out -p complex.top -c
> complex.crd -r min1.rst -ref complex.top
>
> /root/amber16/bin/sander.MPI -O -i min2.in -o min2.out -p complex.top -c
> min1.rst -r min2.rst -ref complex.top
>
>
> Can you please help me to fix the issue?
> Thank you
>
> *Maryam Azimzadeh *
>
>
> *PhD in Computational Structural Biology *
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Received on Wed Sep 05 2018 - 02:30:02 PDT
