[QE-users] Result precision across different builds

[Simon Michnowicz]

Dear User List
I am helping a researcher install Quantum Espresso. I find different
combinations of compilers/libraries produce slightly different results upon
a sample input given to me. The researcher said the results should be
consistent up to 5 decimal points.  Is the  variation that I see to be
expected, or could there some other problem here?

Tool                                       Final Energy
Intel Compiler,MKL               -314.1147158171
gcc/15.2.0-gcc-11.5.0/MKL  -314.1256316418
gcc/11.4/openblas                -314.1256341822

much thanks


*---Simon Michnowicz *
Senior Application Specialist,  High-Performance Computing

*Monash eResearch Centre*
Monash University
15 Innovation Walk, Building 75, Clayton Campus
Wellington Road, VIC 3800
Australia

T:  +61 3 9902 0794
M: +61 3 0418 302 046
E: simon.michnowicz at monash.edu
monash.edu
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