Setting up the parallel SMP environment

In addition to the installation steps described in Section 2 (see page ) you just have to set the variable PARA_ARCH to SMP, i.e. in sh/bash/ksh syntax:

export PARA_ARCH=SMP

This will cause sysname to append the string _smp to the system name and the scripts like jobex will take the parallel binaries by default. To call the parallel versions of the programs ridft, rdgrad, dscf, ricc2, aoforce, escf or egrad from your command line without explicit path, expand your $PATH environment variable to:

export PATH=$TURBODIR/bin/`sysname`:$PATH

The usual binaries are replaced now by scripts that prepare the input for a parallel run and start the job automatically. The number of CPUs that shall be used can be chosen by setting the environment variable PARNODES:

export PARNODES=8

The default for PARNODES is 2.

NOTE: Depending on what you are going to run, some care has to be taken that the system settings like memory limits, etc. will prevent the parallel versions to run. See the following sections.