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Re: Parallel geometry optimization with XMC-QDPT2

Igor Polyakov
polyakoviv@gmail.com


Dear Dawid,

Please look for the extreme parallel mode (-xp command line option) in the Firefly manual.

Best regards, Igor

On Fri Dec 23 '16 4:34pm, Dawid wrote
-------------------------------------
>Dear All,

>I use Firefly 8.2.0 Linux/OpenMPI v. 1.8.x, dynamically linked version.
>I am currently performing the excited-state geometry optimization
>in the first excited state using XMC-QDPT2 method and the 2-roots-SA-CASSCF reference wave function.
>I have noticed that whether these calculations run on 8 or 48 processors, the performance is the same, i.e. of walltime
>required to do one displacement step in geometry optimization.

>Is it what I should expect? Is the xmcqdpt2 module properly
>parallelized? I call Firefly with following command

>mpirun -np $NCPUS /home/addiw17/firefly820_linux_openmpi_1.8/firefly820 -ex /home/addiw17/firefly820_linux_openmpi_1.8/ > firefly.out 2>&1

>where $NCPUS is number of CPUS that I declared for my batching system.

>Best regards,
>Dawid Grabarek


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