[Wien] Parallelizing UP and DN for Fix-spin-moment calculation

Chiung-Yuan Lin cylinwn at gmail.com
Sat Feb 24 00:10:07 CET 2007


Dear all,
  Some time ago, I asked how to parallelize spin-up and dn jobs for a
runsp_lapw calculation. And Prof. Blaha showed me a straightforward
way to do it by modifying
the runsp_lapw script:

total_exec    lapw1 $it0 -up $para $nohns &
...
total_exec    lapw1 $it0 -dn $para $nohns &

Recently I am planning a runfsm_lapw calculation and also want to parallelize
spin-up and dn jobs. However, the simple way applied to runsp_lapw doesn't
seem to apply to runfsm_lapw since the job flow goes like

lapw1cup ---> lapw2cup ---> lapw1cdn ---> lapw2cdn

Does anyone have an idea how to parallelize spin-up and dn in runfsm_lapw?
I am running a 4-kpoint case on a shared-memory machine with 8 processors.
If I can parallelize spin-up and dn as well as the k points, the jobs
fit into the
machine perfectly.

Thanks,
Chiung-Yuan


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