Speeding up NumForce with Parallel Single Points?

[Dempsey]

Dear Users,

I am looking for ways to speed up my NumForce calculation. I have 402 displacements and thus 402 single point energy calculations to run. I can see these single points are running serially in the ./numforce/KraftWerk directory.

Is there a setting that allows me to decide how many of these single points run in parallel? Or perhaps set how many cores work on each single point in a NumForce calculation? I suppose running more calculations at in parallel, but using less cores for each calculation, may not result in any speed-up at all. Nevertheless, if it is an option I will test it, please let me know your thoughts.

I am also aware that frequency calculations tend to run faster with more memory, is this mainly something that applies to aoforce or could changing $maxcor and/or $ricore help NumForce too? Is there a way to see if this is limiting me from the output?

Thanks,
Dempsey

[uwe]

Hi,

if you are using a not too old version of Turbomole (not older than 5 or 6 years), NumForce will run on as many cores as you specify with $PARNODES in the SMP parallel version by default. So there is nothing you have to set, just the usual PARA_ARCH=SMP and PARNODES=<number-of-cores> to run in parallel on one machine.

If you want to run NumForce on a cluster with many different nodes, create a file with the name of the systems you want to run NumForce single-point jobs on. E.g.:

linux1
linux1
linux1
linux2
linux2
etc.

a separate line for each core. Most queuing system provide that information in an environment variable.
Then use this file as input for the -mfile option of NumForce.

Run NumForce -help to see a list of available options.