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Running calculations on different nodes

If TURBOMOLE is supposed to run on a cluster, we highly recommed the usage of a queuing system like PBS. The parallel version of TURBOMOLE will automatically recognise that it is started from within the PBS environment and the binaries will run on the machines PBS provides for each job.

Important: Make sure that the input files are located on a network directory like an NFS disk which can be accessed on all nodes that participate at the calculation.

A file that contains a list of machines has to be created, each line containing one machine name:

node1
node1
node2
node3
node4
node4

And the environment variable $HOSTS_FILE has to be set to that file:

export HOSTS_FILE=/nfshome/username/hostsfile

Note: Do not forget to set $PARNODES to the number of lines in $HOSTS_FILE.



TURBOMOLE V5-10