[Wien] parallel under sge environment

[Peter Blaha]

Still not clear:

> "I cannot use ssh" means that this supercomputer doesn't allow users to
> log in to the compute node directly. I have consulted the admin already.
> He just ask me to use sge script to submit job. The attachment is the

It is "normal" that you cannot ssh to the compute node FROM the login node.
So you will never be able to type in
      ssh nodexxx
but this is NOT necessary anyway!

Have you tried to adapt one of the job scripts at the faq-page of www.wien2k.at
and after creation of the machines file, put    run_lapw -p into the sge script ??

It is not helpful to show the PWSCF script, show the WIEN2k script you have tried.
Anyway from your script I can see:

#$ -pe mpi 160      # 4 slots (allocated among the available hosts)
##$ -pe host 6         # 6 slots (allocated on a single host max=8)
##$ -pe hosts 16       # 8 slots per host. (numbers of cores should be a multiple of 8)

Most likely you need to uncomment the last line (and comment the first one), if you do not
want to use mpi. At least it indicates that you have different "pe" environments available.

Then you need some lines, which generates   .machines  from the nodes assigned to you.
(See templates mentioned above, or you said, that you already have that)


mpirun -np 160  pwscf -npool 16 < input > out

Instead of that line, you put     run_lapw -p


My experience says, that users who cannot handle k-parallelism, will not be
able to run mpi-parallel, because this is much more difficult.



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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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