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: [email protected] monash.edu
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
