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#1 2017-11-02 10:00:48

sourav ghoshal
Member
Registered: 2017-09-21
Posts: 7

How to use multi-processor with MOLCAS UU?

I am using MOLCAS UU software. I want to use multi-processor to speed up the calculation. How to use MPI or OpenMPI for doing that.

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#2 2017-11-02 10:53:35

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 276

Re: How to use multi-processor with MOLCAS UU?

You have to use the parallel build of Molcas@UU, and then you just set MOLCAS_NPROCS=n, where n is the number of processes you want to use (see https://molcas.gitlab.io/doc/sphinx/ins … -parallel). But note that Molcas@UU is discontinued,

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