Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Parallel geometry optimization with XMC-QDPT2

Dawid
dawid.grabarek@pwr.edu.pl


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


[ Previous ] [ Next ] [ Index ]           Fri Dec 23 '16 4:34pm
[ Reply ] [ Edit ] [ Delete ]           This message read 226 times