Optimization very slow and hesitant

cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

http://avogadro.cc/

GNU General Public License v2.0

335 stars 156 forks source link

Optimization very slow and hesitant #803

Closed cryos closed 8 years ago

cryos commented 9 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

cryos commented 9 years ago

I am using Avogadro for a class, and the slowness of the optimization for simple molecules is frustrating my students (and me). What is happening?

Original comment by: *anonymous

cryos commented 9 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

cryos commented 9 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

cryos commented 8 years ago

status: open --> closed

Original comment by: @ghutchis