<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Hi,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>just sort the file $PBS_NODEFILE and then pass this sorted nodefile to molpro:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>sort -n \$PBS_NODEFILE > nodefile.$$</DIV><DIV>set np=\`cat nodefile.$$ | wc -l\`</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>/home/users/kipeters/molpro2002.6/bin/molpro -n \$np --mpirun-machinefile nodefile.$$ inputfile</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>-Kirk</DIV><DIV><BR><DIV><DIV>On Dec 9, 2005, at 7:49 PM, ST Wong (ITSC) wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"> <P><FONT face="Tahoma">Dear all,</FONT> </P><P><FONT face="Tahoma">I run molpro job thru PBS like following:</FONT> </P><P><FONT face="Tahoma">--------------------------------------------</FONT> <BR><FONT color="#008000" face="Courier New">#!/bin/bash</FONT> <BR><FONT color="#008000" face="Courier New">#PBS -q q4n16g</FONT> <BR><FONT color="#008000" face="Courier New">#PBS -N test4n</FONT> <BR><FONT color="#008000" face="Courier New">#PBS -lnodes=4:ppn=2</FONT> <BR><FONT color="#008000" face="Courier New">#PBS -m bea</FONT> </P><P><FONT color="#008000" face="Courier New">cd /tmp/molpro/demo</FONT> <BR><B><FONT color="#008000" face="Courier New">/usr/local/bin/molpro -v -g -o 1-methyl-cis-radical.8.out 1-methyl-cis-radical.in</FONT></B> <BR><FONT face="Tahoma">--------------------------------------------</FONT> </P><P><FONT face="Tahoma">but got following error:</FONT> </P><P><FONT face="Tahoma">--------------------------------------------</FONT> <BR><FONT face="Courier New">It appears that tasks allocated on the same host machine do not have</FONT> <BR><FONT face="Courier New">consecutive message-passing IDs/numbers. This is not acceptable </FONT> <BR><FONT face="Courier New">to the ARMCI library as it prevents SMP optimizations and would</FONT> <BR><FONT face="Courier New">lead to poor resource utilization.</FONT> </P><P><FONT face="Courier New">Please contact your System Administrator or, if you can, modify the TCGMSG</FONT> <BR><FONT face="Courier New">message-passing job startup configuration.</FONT> </P><P><FONT face="Courier New">0:Cannot run: improper task to host mapping!: 0</FONT> <BR><FONT face="Tahoma">--------------------------------------------</FONT> </P><P><FONT face="Tahoma">Found that PBS assign jobs "alternatively", e.g. on 2 2-cpu nodes, jobs are run in this order: A,B,A,B. Seems Molpro jobs running on the same node must have consecutive message-passing ID. I wonder if this is the cause. Is there there is any solution ?</FONT></P><P><FONT face="Tahoma">Thanks a lot.</FONT> <BR><FONT face="Tahoma">Best Regards,</FONT> <BR><FONT face="Tahoma">ST Wong</FONT> </P> <BR> <BR> <BR> <BR> <BR> </BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>