[molpro-user] parallel IO issue? (fwd)

[Seth Olsen]

State-averaged single point CASSCF calculation on Malachite green dye. I set it to spit out cube files of different active space orbitals, hence the hold up writing to the same file. I think it was using 2009 verdin.

Seth Olsen, Ph.D.
ARC Australian Research Fellow
School of Mathematics & Physics
The University of Queensland
Brisbane, QLD 4072
Australia
+61 7 3365 2816

On 12/10/2011, at 17:57, "Rika Kobayashi" <rxk900 at anusf.anu.edu.au> wrote:

> Our System Manager has picked up the following. I haven't had a chance to look at it
> but thought I'd throw it into the ether for comments.
> Seth, we might need more details about the job from you (e.g. jobtpe and molpro version).
> Machine details can be found at http://nf.nci.org.au/facilities/vayu/hardware.php.
>> 
>> Hi Seth,
>> 
>> This job
>> 
>> vayu3:~ > nqstat 320238
>>                             %CPU  WallTime  Time Lim     RSS   vmem memlim cpus
>> 320238 R sco564 n62 mgc43s3.   30  35:11:02  48:00:00   163GB  175GB  180GB   16
>> 
>> has slowed to a crawl and the reason appears to be that all processes are
>> writing to (overwriting) the same file:
>> 
>> /short/m03/Arylmethanes/Malachite-Green/Isomer/c43s3.5.pvdz/mg.c43s3.5.pvdz.c87_orbital_87.1.cube
>> 
>> Even if all the processes are writing the same data, its not clear you'll 
>> get a meaningful file out of this.  And having multiple nodes write to the
>> same locations in a file is a disaster for performance.  Is this "standard"
>> Molpro behaviour?
>> 
>> David
>> 
> 
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