Problems with parallel NumForce in Turbomole 5.9

[antti_karttunen]

Hello all,

I encountered some problems today as I tried to run the NumForce script in parallel with TM 5.9. In TM 5.8 parallel NumForce worked fine for us, but TM 5.9 just seemed to run through all the displacements without calculating any energies and gradients (no output files in KraftWerk). I had a closer look at the NumForce script, and replacing the lines

# give all hosts in the list a unique name
...
  while [ unique_name -eq 0 ]; do
     i=`expr i + 1`

with

# give all hosts in the list a unique name
...
  while [ $unique_name -eq 0 ]; do
     i=`expr $i + 1`

seemed to fix the issue. Has this already been fixed in the current development version?

[christof.haettig]

It is "on the way"... We also improve the interface with batch systems (e.g. PBS) such
that the information about hosts in handled in the same way as for parallel DFT calculations.

Christof