[Wien] A question on restoring/migrating from supercomputer to local pc after the scf cycles

Qiwen yqiwen at gmail.com
Tue Nov 13 01:53:28 CET 2012


Dear WIEN users,
I am a bit blur on the differences b/t restore_lapw and migrate_lapw
when porting a supercomputer (PBS) calculation of Wien2k to a local
single core machine.

I can do the calculation on my University's supercomputer without
problem in initialization and scf convergence running, the problem
arises when I was trying to analyze the results.

I have been trying dumping the whole remote directory of the job (in
the supercomputer) to my local machine and trying to initialize a case
that is as close as possible and putting all the supercomputer files
to the local machines' appropriate directory - that doesn't work (when
trying running DOS or Band-structure cal - it gave file format not
recognized error) .

I also have tried the restore_lapw - after save_lapw from the
supercomputer (then copy the saved files to the local computer) - that
didn't work either and similar error occurred.

Would migrate_lapw be a more appropriate choice in this scenario?

One thing I am also not clear is that: the supercomputer/remote runs
WIEN2k in parallel (at least kpoint parallel) and my local machine can
only do the single core running, would the restore_lapw or the
migrate_lapw handle that aspect automatically? If not how would I
handle this difference between the supercomputer and my local
computer?

Thank you for your time,

Kind regards,

Owen


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