[Wien] Question about parallel mode calculation

[Jorissen Kevin]

Hi,  I cant solve your problems right away.  Just a few thoughts :
* k-point parall and MPI (fine grain) parall are two completely different things.  you can use k-point p. without MPI !!  Since MPI usually takes more effort than k-point to get things working, I advise you to focus on k-point p first.
* if you're working on a large machine that you yourself don't control, you should probably be in touch with your system administrator for stuff like MPI, passwordless access to machines, ...
* lapw1para says it's going to do just one parallel job.  That means : no k-point parall !!
Probably, your .machines-file is wrong.  Does it contain only one line?  It should contain more!!
 
good luck,
 
Kevin.

	-----Original Message----- 
	From: Dong YuHui [mailto:dongyh at mail.ihep.ac.cn] 
	Sent: Thu 4/15/2004 4:22 AM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: [Wien] Question about parallel mode calculation
	
	

	Dear Wien users,
	I want to launch the parallel calculation in a PC farm. However I can not
	get enough information about how to do it.
	I run the k-point parallelization and fail. The dayfile reported:
	
	Calculating ZnO_para in /home/wien2k/w2work/ZnO_para
	on bsrf-serv.ihep.ac.cn
	
	    start       (Thu Apr 15 08:57:31 CST 2004) with lapw0 (20/20 to go)
	>   lapw0 -p    (08:57:31) starting parallel lapw0 at Thu Apr 15 08:57:31
	CST 2004
	--------
	running lapw0 in single mode
	3.760u 0.110s 0:03.86 100.2%    0+0k 0+0io 2052pf+0w
	>   lapw1  -c -p        (08:57:35) starting parallel lapw1 at Thu Apr 15
	08:57:35 CST 2004
	->  starting parallel LAPW1 jobs at Thu Apr 15 08:57:35 CST 2004
	running LAPW1 in parallel mode (using .machines)
	1 number_of_parallel_jobs
	**  LAPW1 crashed!
	0.100u 0.140s 0:03.20 7.5%      0+0k 0+0io 10315pf+0w
	
	>   stop error
	
	STDOUT reported:
	FORTRAN STOP  LAPW0 END
	cat: No match.
	
	testpara past, testpara1 failed.
	
	I also checked the file lapw1para_lapw, and found
	if ( $?WIEN_MPIRUN ) then
	  set mpirun = "$WIEN_MPIRUN"
	else
	  set mpirun='mpirun -np _NP_ _EXEC_'
	endif
	
	I do not know how to define WIEN_MPIRUN. It seems essential for
	k-point parallelization. I also install mpich-1.2.5 and set
	  setenv WIEN_MPIRUN /home/wien2k/mpi/mpich-1.2.5/bin/mpirun
	
	before I set WIEN_MPIRUN, the program reported "/root/bin/mpirun:
	Permission denied", now no this message but testpara1 still fails.
	
	Anybody have any suggestions or ideas about how to do? Many thanks.
	
	Yu-Hui Dong
	
	
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