Re: ¦^ÂСGRe: [AMBER] low concentration simulation ?

From: mani grover <manigrover1.gmail.com>
Date: Thu, 7 Jan 2010 19:35:15 +0530

even after writng this its showing same error


#!/bin/bash
#PBS -o amber.log
#PBS -e amber.err
#PBS -l walltime=120:00:00
#PBS -l nodes=1:ppn=4
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib/
export PATH=$PATH:/usr/local/amber9/exe
export PATH=/path/to/mpiexec\:$PATH
cd $PBS_O_WORKDIR
mpiexec --mca btl_tcp_if_include eth0 -np 4 sander.MPI \
                                     -i min1.in \
                                     -p 2y.top \
                                     -c 2y2.crd \
                                     -ref 2y2.crd \
                                     -o min1.out \
                                     -x min1.crd \
                                     -r min1.rst \
                                     -inf min1.info


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Received on Thu Jan 07 2010 - 06:30:02 PST
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