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:
Note: Do not forget to set
$PARNODES to the number of lines in
Note: In general the stack size limit has to be raised to a reasonable amount of the memory (or to ulimited). In the serial version the user can set this by
ulimit -s unlimited on bash/sh/ksh shells or
limit stacksize unlimited on csh/tcsh shells. However, for the parallel version that is not sufficient if several nodes are used, and the
/etc/security/limits.conf files on all nodes might have to be changed. Please see the following web site for details: