[Wien] Wien and batch system

[Andrey Sobolev]

Dear Wien users,

We have been successfully using Wien2k for a while already to perform
energy calculations of FeCr supercells in sequential mode and using
k-point parallelization. Recently I tried to install the software on
the cluster with 52*3,2 GHz Xeons64 and Infiniband under Gentoo-r2.
The finegrained compilation went ok, but there occurred a problem in
running a test case. The problem is that we have CLEO batch system
(http://parcon.parallel.ru/cleo-eng.html) installed on the cluster,
which itself determines the nodes to run a batch job on. The batch
system uses its own mpirun script, which doesn't understand the
-machinefile option. Hence, the .machines file becomes useless. But,
the file is still needed by lapw to run in parallel. The only solution
to this problem, as I see it, is to rewrite run_lapw and lapwpara
scripts to fit CLEO standarts. But first I wanted to ask whether some
of you have already coped with the problem (although I have not found
any hints either in UG or in mailing list archives - the execution
types, if I understand them correctly, apply only to serial execution
and may be set only from within w2web, and all ports but 22 on our
cluster are blocked by firewall). Any help will be kindly appreciated.

Thank you in advance,
Andrey.