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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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hessian calculation in multimode #607

Open lxsep opened 2 years ago

lxsep commented 2 years ago

I am trying to do frequency calculations in multi-node I ran for 1 node and 10 nodes and I am getting the same times for those 2 calculations, is it possible that the calculation of the hessian is not parallelize?

awvwgk commented 2 years ago

xtb provides only shared memory parallelization, running xtb with multiple processes will perform the same calculation on each process (a program compiled without MPI can still be started with multiple processes, but will hardly do anything useful, try mpirun -n 20 ls).