Hi, everyone,
I was using Gromacs-4.0.3 to run my MD calculations parallell on our High
performance clusters for a large system which was crashed because I run out
the time limits. So I tried to resume my calculations by the script as
follows:
#PBS -N gromacs
#PBS -l walltime=250:00:00
#PBS -l nodes=8:ppn=2:quad
#PBS -j oe
echo Using nodes
cat $PBS_NODEFILE
module load mpich
module load intel-f
module load gromacs-4.0.3
cd $PBS_O_WORKDIR
cd /home/yxp17/impd/impd1/wt_wo
/usr/local/bin/mpiexec mdrun -multi 16 -s md.tpr -cpi state.cpt -append
But it will stop and show the message as follows
"Whatever Happened to Pong ?" (F. Black)
Halting program mdrun
gcq#180: "Whatever Happened to Pong ?" (F. Black)
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_12952: p4_error: : -1
p4_error: latest msg from perror: No such file or directory
-------------------------------------------------------
Program mdrun, VERSION 4.0.3
Source code file: gmxfio.c, line: 736
Can not open file:
traj.trr
-------------------------------------------------------
How can I solve the problem? Thanks a lot
Yi
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