Different etotal when using multiple nodes

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Different etotal when using multiple nodes

Postby mdsimulationgroup » Wed Feb 27, 2019 12:16 pm

Hello,

On a single node, my etotal was -4.4223597790E+04 but when I tried on 2 compute nodes my etotal was -4.4217819731E+04...a 5.78 Ha difference. Any ideas why that would be happening?

Thanks!
mdsimulationgroup
 
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Re: Different etotal when using multiple nodes

Postby ebousquet » Sat Mar 02, 2019 12:41 pm

Dear Stacey,
Is your SCF converged?
Otherwise, did you check the test of your compiled Abinit for parallel (in tests folder, see runtests.py and runparal.py)?
Best wishes,
Eric
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Re: Different etotal when using multiple nodes

Postby Cryst » Tue Apr 09, 2019 8:39 pm

Could you shared with link to materials How to check results od Abinit calculations, please?

Thank you
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