TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => Parallel Runs => Topic started by: jbaltrus on August 24, 2011, 12:22:33 PM

Title: parallel excited state optimization
Post by: jbaltrus 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

Title: Re: parallel excited state optimization
Post by: jbaltrus 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