[CP2K:3935] Cray XE6 NAN Errors

[Iain Bethune]

Hi,

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.

Cheers

- Iain

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Iain Bethune
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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?
> 
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