Parallelization of jobbsse

[mario8eren]

Hey

As far as I know for Counterpoise-Corrections multiple calculations per geometry are necessary.

In my example I have a geometry with two fragments and there are folders named 1_ghost, 2_ghost, monomer1 etc...

I understand that if I execute the jobbsse script then the folders are generated one by one at a time and the next folder is generated after the first calculation finishes.

Is it somehow possible (without tinkering the jobbsse script) to generate all the folders at once and then calculate each folder seperatly (on different computers)?

Thanks in advance,

Mario

[christof.haettig]

This is difficult. Running the jobs for the individual structures (ghost_1, ghost_2, monomer_1,monomer_2,...) each on a seperate machine would  not be very efficient since they will have very different run times.

To use parallelization together with jobbsse you can just set the PARA_ARCH environment variable to either MPI or SMP and run the programms in parallel mode as it also done for jobex. This should be more efficient.