Starting parallel jobs

After setting up the parallel environment as described in Chapter 1.8.1, parallel jobs can be started just like the serial ones. If the input is a serial one, it will be prepared automatically for the parallel run.

This is not true for the program MPGRAD. To prepare the parallel input for this program, call turbo_preproc in the directory where your serial input lies and follow the instructions.

The parallel versions of the programs DSCF and GRAD need an integral statistics file as input which is generated by a parallel statistics run. This preparation step is done automatically by the scripts dscf and grad that are called in the parallel version. In this preparing step the size of the file that holds the 2e-integrals for semi-direct calculations twoint is recalculated and reset. It is highly recommended to set the path of this twoint file to a local scratch directory of each node by changing the line.

unit=30 size=????? file=twoint

to

unit=30 size=????? file=/local_scratchdir/twoint

For the additional mandatory or optional input for parallel runs with the RICC2 program see Section 7.6.