[Wien] VLM's (very large matrices)

[Jorissen Kevin]

It's a 32-bit dual xeon system - no opteron, unfortunately.  So I guess configuring the MPI/Scalapack ... or buying opterons is the only thing we can do.
 
Thanks,
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: Torsten Andersen [mailto:thor at physik.uni-kl.de] 
	Verzonden: vr 7/2/2004 9:25 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] VLM's (very large matrices)
	
	

	Dear Kevin,
	
	you are not stating what system that is... if it is opteron, you might
	want to have a look at a 64-bit compiler (I think Sun, PGI, and NAG have
	some). It is the "good old-fashioned 32-bit limit" you ran into. We
	previously had this problem also with the vector files...
	
	Best regards,
	Torsten.
	
	Jorissen Kevin wrote:
	> Thanks.  This is obviously true.  I was merely trying to make the best of our current configuration.
	> 
	> Thanks,
	> 
	> Kevin.
	> 
	>
	>       -----Oorspronkelijk bericht-----
	>       Van: Peter Blaha [mailto:pblaha at zeus.theochem.tuwien.ac.at]
	>       Verzonden: do 7/1/2004 4:21
	>       Aan: wien at zeus.theochem.tuwien.ac.at
	>       CC:
	>       Onderwerp: Re: [Wien] VLM's (very large matrices)
	>      
	>      
	>
	>       Well, PCs come to some limit and sequential codes too.
	>      
	>       Such an example (if it really requires such large matrices ?) would be worth
	>       to try with the mpi-parallel version on a shared memory maschine.
	>       (I recommend to use at least 4 processors, because the mpi version will
	>       require twice as much memory)
	>      
	>       Of course I undestand that installing scalapack-pblas is not so simple,
	>       but that's the way to go.
	>      
	>       > Dear WIEN users,
	>       > I'm using the wien code compiled with ifc7 and statically linked with mkl6, and I'm trying to push nmatmax as far as it will go.  I get crashes (for real system, ie lapw1) above about nmatmax = 12500 (nume is set to 2000 - okay, for systems with few electrons I could gain a little there), corresponding to about 1.7 GB of memory used.  At higher values, I get allocation errors, though there is about twice that amount of RAM available.
	>       >
	>       > This appears to be a compiler limitation :  on http://support.intel.com/support/performancetools/fortran/linux/sb/CS-007795.htm we read that for IA32 the ifc does not allow arrays larger than 2 GB.
	>       > Documentation on the PGI website suggests the same thing will happen.
	>       >
	>       >
	>       > How do you work around this?
	>       > Thank you very much,
	>       >
	>       > Kevin.
	>       >
	>       >
	>       > _______________________________________________
	>       > Wien mailing list
	>       > Wien at zeus.theochem.tuwien.ac.at
	>       > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	>       >
	>      
	>      
	>                                             P.Blaha
	>       --------------------------------------------------------------------------
	>       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/
	>       --------------------------------------------------------------------------
	>      
	>       _______________________________________________
	>       Wien mailing list
	>       Wien at zeus.theochem.tuwien.ac.at
	>       http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	>      
	>      
	>
	
	--
	Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
	AG Hübner, Department of Physics, Kaiserslautern University
	http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 9530 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040702/903fb809/attachment.bin