[CPMD-list] Empty ENERGIES file on x86-64 systems

[Alexandr Isayev]

Dear Axel,

AK> that is ok, if it happens during the simulation, since the file is
AK> kept open. if the job is terminated regularly, you should still get
AK> all the data in it. due to keeping the file open and not flushing
AK> it, it should give a better performance. especially on the cray xt3
AK> this is _essential_. in that specific machine in general, it helps
AK> a lot to also increase the i/o buffer size and hack the code so it
AK> won't write GEOMETRY/GEOMETRY.xyz in every step.

Thanks! I see the point right now:) How frequently the code dumps the
data into  ENERGIES file? Wether it is possible to modify this
parameter? Sometimes cpmd crushes with MPI error (this is a cluster
problem, not a code) and ENERGIES file is still empty.

AK> on what xt3 are you running on? i might have some extra hints
AK> for you to get even more out of it...

It would be great! I am working with this machine: http://top500.org/system/details/7654
Unfortunately, I did not yet make a lot of benchmarks there. However,
rough tests suggest that performance and scaling are VERY GOOD!

Again, thanks!
Alex


AK> best regards,
AK>     axel.

AI>> 
AI>> Does anyone encountered something like that?
AI>> 
AI>> Thank you in advance,
AI>> Alexandr
AI>> 
AI>> 
AI>>   
AI>> 
AI>> -------------------------------------------------------
AI>> Alexandr Isayev,
AI>> Graduate Research Assistant, and System Administrator
AI>> @ Computational Center for Molecular Structure
AI>> and Interactions (CCMSI),
AI>> Jackson State University,
AI>> Jackson, MS USA
AI>>    Tel:  +(601) 979-1134
AI>> e-mail:  alex(at)ccmsi.us
AI>>    Web:  http://www.ccmsi.us
AI>> --------------------------------------------------------
AI>> 
AI>> _______________________________________________
AI>> CPMD-list mailing list
AI>> CPMD-list at cpmd.org
AI>> http://cpmd.org/mailman/listinfo/cpmd-list
AI>>