Igor Polyakov
polyakoviv@gmail.com
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
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>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