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 *
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 05 2018 - 02:00:02 PDT
