Dear Amber experts,
When I calculate some entropy, it was found that the job was
auto-resubmitted. Have you ever came across this before?
The input file for entropy calculation is:
#! /bin/sh
#PBS -q eq9
#PBS -N Amber12
#PBS -l nodes=1:ppn=15
#PBS -l mem=38400MB
#PBS -e mpi_amber.err2b
#PBS -o mpi_amber.log2b
#PBS -m bea
#PBS -M ycqchemical.gmail.com
export PATH=/opt/share/Python-2.7.3/bin/:$PATH
export LD_LIBRARY=/opt/share/Python-2.7.3/lib:$LD_LIBRARY
export AMBERHOME=/opt/share/amber12
source /opt/share/etc/mpich-3.0.4.intel.sh
cd /users/student/s1007018600/1L5G-final/min2/PBSA/nmode/100/igb2/e1/1-1
pwd
date
pbs_mpirun $AMBERHOME/bin/MMPBSA.py.MPI -O -i nmodeigb2e1-1.in -o
nmodeigb2e1-1.dat -sp complex-sol.prmtop -cp complex.prmtop -rp
protein.prmtop -lp ligand.prmtop -y
/users/student/s1007018600/1L5G-final/min2/ligand-md2-1.binpos >
progress.log
date
yours sincerely,
C.Q.Yan
---------- Forwarded message ----------
From: adm <adm.rct3.itsc.cuhk.edu.hk>
Date: Thu, Aug 1, 2013 at 5:23 PM
Subject: PBS JOB 21758.rct3
To: ycqchemical.gmail.com
PBS Job Id: 21758.rct3
Job Name: Amber12
Begun execution
---------- Forwarded message ----------
From: adm <adm.rct3.itsc.cuhk.edu.hk>
Date: Wed, Jul 31, 2013 at 5:33 PM
Subject: PBS JOB 21758.rct3
To: ycqchemical.gmail.com
PBS Job Id: 21758.rct3
Job Name: Amber12
Begun execution
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Received on Thu Aug 01 2013 - 03:30:02 PDT
