Author Topic: parallel excited state optimization  (Read 3214 times)

jbaltrus

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parallel excited state optimization
« on: August 24, 2011, 12:22:33 pm »
I need to optimized excited state with B3LYP. dscf is MPI parallel whereas egrad is SMP parallel so one or the other wouldn;t be in parallel if I ran the calculation normally. How to perform this optimization so both parts are in parallel?

thanks

Jonas

jbaltrus

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Re: parallel excited state optimization
« Reply #1 on: August 24, 2011, 06:32:42 pm »
turns out there is dscf parallel SMP version. I got confused since it sits as one dscf_smp process with "top" command, but it runs all 8 processors. that solves it