[molpro-user] fail to run parallel jobs thru PBS

[ST Wong (ITSC)]

> Dear all,
> 
> I run molpro job thru PBS like following:
> 
> --------------------------------------------
> #!/bin/bash
> #PBS -q   q4n16g
> #PBS -N   test4n
> #PBS -lnodes=4:ppn=2
> #PBS -m   bea
> 
> cd /tmp/molpro/demo
> /usr/local/bin/molpro -v -g -o 1-methyl-cis-radical.8.out
> 1-methyl-cis-radical.in
> --------------------------------------------
> 
> but got following error:
> 
> --------------------------------------------
> It appears that tasks allocated on the same host machine do not have
> consecutive message-passing IDs/numbers. This is not acceptable 
> to the ARMCI library as it prevents SMP optimizations and would
> lead to poor resource utilization.
> 
> Please contact your System Administrator or, if you can, modify the
> TCGMSG
> message-passing job startup configuration.
> 
> 0:Cannot run: improper task to host mapping!: 0
> --------------------------------------------
> 
> 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 ?
> 
> Thanks a lot.
> Best Regards,
> ST Wong
> 
> 
> 
> 
> 
> 
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