Optimization very slow and hesitant

ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

http://avogadro.cc/

GNU General Public License v2.0

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Optimization very slow and hesitant #755

Closed ghutchis closed 8 years ago

ghutchis commented 8 years ago

While running Avogadro 1.1.1 on a MacBook Pro, OS Yosemite (10.10.5), optimization of something as simple as butane is slow and hesitant. It takes several requests to optimize before it does optimize when changing constraints, e.g., torsional angle. It gets there eventually, but this is not how it used to operate.

Reported by: *anonymous

ghutchis commented 8 years ago

First off, I'd suggest posting an e-mail to the mailing list, since we can't reply back.

Original comment by: @ghutchis

ghutchis commented 8 years ago

Secondly, I don't know what would change - did you recently upgrade OS? It works just fine on my MacBook pro.

Original comment by: @ghutchis