[Wien] k point parallel in a supercomputer that returns a single name for .machines file

Markus Kaukonen markus.kaukonen at iki.fi
Tue Dec 21 15:40:33 CET 2010


Dear WIEN2k,

I have a system where there are 4 or 8 cores in one node.
(http://www.csc.fi/english/pages/louhi_guide/hardware/computenodes)

All cores see the same disk space.
System has Portable Batch System, Professional Edition (PBS Pro)
Typically $PBS_NODEFILE
contains only a name of a single node (or some name for a collection
of nodes???)

System setup is such that one cannot use
#PBS -l nodes=8:oneproc
(which is probably rude agains other users) but must use
#PBS -l mppwidth=14

I would like to run k-point parallel wien2k in this system (and not
mpi parallel).
Is this possible?
To me it seems that if I generate a .machines file
 #
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
1:login6:1
granularity:1
extrafine:1

one does not gain in speed when compared to a single core.

Terveisin, Markus


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