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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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aiss aggregate - parallel optimizations #1025

Closed manuelperezesc closed 1 month ago

manuelperezesc commented 5 months ago

I have been trying the aiss docking module of xTB for a while and I think it is quite impresive. I would like to know whether you have considered to parallelize the final optimizations, similar to what for example ORCA does in a NEB-based calculation. By this, many different optimizations can be on different cores, speeding up the whole process, which could make the iterative search of complex aggregates more feasible.

Thanks

cplett commented 5 months ago

Hi, Unfortunately, xtb is not designed to perform multiple geometry optimizations in parallel. However, each geometry optimization itself runs on multiple cores which might not reach the efficiency of running multiple optimizations in parallel, but is still rather efficient up to a certain amount of cores used.