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

[Manhui Wang]

Hello,

There was a bug in writing cube file. Now it has been fixed, and will be 
available for use soon. In Molpro, it always attempts to avoid writing 
the same data in the same file. If it happens, please report it as it 
might be a bug.

Best wishes,
Manhui

On 12/10/11 09:43, Seth Olsen wrote:
> 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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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK