[Wien] Wien2k with load-distributing systems

[Jorissen Kevin]

Hello Michael,
just an idea :
 
 
lapw1para starts jobs on remote machines using the command
($remote $machine[$p] "cd $PWD;$t $exe ${def}_$loop.def;rm -f .lock_$lockfile[$p]") >>.time1_$loop &

 

in your case, $remote = ssh, $machine is one of your machines, $PWD is just the case directory, $t is the time command, $exe = 'lapw1(c), $def_$loop.def = lapw1_i.def, $lockfile = some number, $loop and $p are indices labeling resp. the job and the machine.

Instead of changing remote to bsub ssh, it might be more useful to change exe to bsub lapw1.

In the beginning (say after one page or so) of lapw1para, you 'll find a line that says :

set exe = lapw1$cmplx

Maybe you can change that to set exe = 'bsub lapw1$cmplx'  ?? Apart from that, don't change anything.

I'm just guessing here, b ut maybe it's worth a try.

Let me know what happens !

Kevin.

PS if it works, do the same thing in lapw2para.

	-----Oorspronkelijk bericht----- 
	Van: Michael Frotscher [mailto:frotscher at chemie.uni-hamburg.de] 
	Verzonden: do 9/18/2003 5:00 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] Wien2k with load-distributing systems
	
	

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	Dear Dr.  Blaha,
	> I would NOT do that on a regular basis.
	
	So I would probabyl be better off using k-point parallel computing. I still
	wonder how to feed the forked processes to the load-balancing system. I tried
	setting the shell to "bsub ssh" (bsub is used to submit a job to the system),
	sadly the ssh-processes still run unter the load-balancer whereas the started
	lapw-jobs don't.
	
	I have to admit that I'm not that good at scripting, which would probabyl help
	me here. Which part of WIEN would a script need to call?
	
	Sincerely,
	- --
	Michael Frotscher
	Institute of Inorganic and Applied Chemistry
	University of Hamburg, Germany
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