[GE users] Gaussian09 with Linda 8.2

buudo uschmidt at mpi-halle.de
Tue Dec 15 10:56:32 GMT 2009


Thank you very much, you solved my problem very well, I ajusted the script for our needs and it works!
Do you reserve nodes for gaussian  exclusively ? If not, there is a problem of possible overloading the nodes, because the Linda variable 
%NProcShared is not affecting the $NSLOTS. In a mixed environment with other parallel jobs it is not usable and the allocation rule "4" or "6" can not work as $pe_slots.

In another thread I found the similar problem concerning mixed MPI/OpenMP jobs with a nice started_method for the queues from reuti:
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#!/bin/sh
export OMP_NUM_THREADS=$NSLOTS
exec "$@"
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Unfortunately I am not able to include the strage variable starting with "%" in such a similar script. Does anyone know how to manage this ?

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