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<DIV><FONT face=Arial color=#000000 size=2>Dear Prof. Blaha,</FONT></DIV>
<DIV><FONT face=Arial size=2>thank you very much for your response.
</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>First of all, the CPU time is normal but the
elapsed time </FONT></DIV>
<DIV><FONT face=Arial size=2>is very big. I'll discuss this with the sys
admin.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>In the meantime, I would like to try </FONT></DIV>
<DIV><FONT face=Arial size=2>your suggestion. How do I define the local SCRATCH
VARIABLE on </FONT></DIV>
<DIV><FONT face=Arial size=2>each node. If a calculation is done and I
have case.vector </FONT></DIV>
<DIV><FONT face=Arial size=2>files the SCRATCH directory on
individual nodes, how do </FONT></DIV>
<DIV><FONT face=Arial size=2>I retrieve them for the DOS calculation, for
example. </FONT></DIV>
<DIV><FONT face=Arial size=2>Is it possible to </FONT><FONT face=Arial
size=2>include your suggestion to the pbs </FONT></DIV>
<DIV><FONT face=Arial size=2>job script. Please find </FONT><FONT face=Arial
size=2>below my pbs script for an 18 k-point job.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>=========================================</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>#!/bin/bash<BR>#PBS -l walltime=3400:00:00<BR>#PBS
-l nodes=3:ppn=2<BR>#PBS -o testrun.out<BR>#PBS -e testrun.err<BR>#PBS -q
default<BR>#PBS -N bulk<BR>#PBS -j oe</FONT></DIV><FONT face=Arial size=2>
<DIV><BR>cd $PBS_O_WORKDIR</DIV>
<DIV> </DIV>
<DIV># Find free nodes<BR>for NODE in `cat $PBS_NODEFILE | sort -u`;
do<BR> ssh $NODE
/opt/mpich/p4-intel/sbin/cleanipcs<BR>done</DIV>
<DIV> </DIV>
<DIV>#create .machines file with 3 k-points per processor <BR>rm -f
.machines<BR>awk '{print "3:"$1}' $PBS_NODEFILE > .machines<BR>echo
'granularity:1' >>.machines</DIV>
<DIV><BR>/opt/mpiexec/bin/mpiexec runsp_lapw -p -so -i 100 -ec 0.000001</DIV>
<DIV> </DIV>
<DIV>===============================================================</FONT></DIV></DIV></BODY></HTML>