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<P><FONT FACE="Tahoma">Dear all,</FONT>
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<P><FONT FACE="Tahoma">I run molpro job thru PBS like following:</FONT>
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<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>
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<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>
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<P><FONT FACE="Tahoma">but got following error:</FONT>
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<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>
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<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>
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<P><FONT FACE="Courier New">0:Cannot run: improper task to host mapping!: 0</FONT>
<BR><FONT FACE="Tahoma">--------------------------------------------</FONT>
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<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>
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