[CP2K:3935] Cray XE6 NAN Errors

Iain Bethune ibet... at epcc.ed.ac.uk
Wed Jul 25 19:22:50 UTC 2012


I would be very surprised if a machine upgrade could cause the software to start producing numerical nonsense, however it is always a good idea to recompile the code after a new hardware or software upgrade to ensure you are getting good performance.  You should also update your code to a recent SVN version if possible, to pick up any relevant bug-fixes.  This *may* also help with the numerical troubles.

Beyond that it's hard to say without seeing an input file and more specific detail of the problem.


- Iain


Iain Bethune
Applications Consultant, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune
Tel/Fax: +44 (0)131 650 5201/6555
Mob: +44 (0)7598317015
Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ

On 25 Jul 2012, at 17:34, DEC014 wrote:

> I am running DFT MD Simulations on a Cray XE-6 machine.  They used to run perfectly fine, however, the machines underwent some upgrades.  Now, periodically and seemingly at random, the simulations run into NAN or  MPI errors. In the OUT file, Barostat, Energy Drift, and Conserved Quantity, produce NaN and a corresponding NaN shows up in the ENER file.  I'm re-running a job that completed before on the same system to see if it's a job error or system error.  I'm guessing the upgrades are the problem, but I'm curious if any other are running into similar situations.
> If the Upgrades are the problem, what will solve the problem?  Recompile the software?
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To view this discussion on the web visit https://groups.google.com/d/msg/cp2k/-/bG8mx_rJCgYJ.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.

The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.

More information about the CP2K-user mailing list