[Pw_forum] Wired and large (4Ry) total energy difference on different machines

Paolo Giannozzi giannozz at democritos.it
Mon Sep 17 22:27:35 CEST 2012

On Sep 17, 2012, at 22:13 , Fenggong Wang wrote:

> Recently we got quite different total energy using exactly
> the same input files for pwscf calcuation when running
> on different machines.

make a diff of the outputs, just to be sure that everything
else is the same.

Small differences between different machines/number of
processors/compilers/libraries/phases of the moon are
unavoidable. 4Ry is definitely too much.

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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