Cray XE6 NAN Errors

DEC014 dcoss... at
Wed Jul 25 16:34:03 UTC 2012

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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list