[chimerax-users] Memory problems with Orbital Viewer

[Tony Schaefer]

Michael,

I develop the Orbital Viewer tool. Does it really say 0.0GB for both
estimated peak memory usage and available memory? I've looked into it a
bit, and it looks like the way I'm determining available memory is not the
best. I'll release a patch for that soon. You might also have other
applications open that are taking up memory.

I do not expect the estimated memory usage to be 0 GB. That's calculated
directly from the grid size, number of threads, and number of atoms. If
this does say 0.0 GB, I'd be interested in your orbital settings, basis
set, and ORCA version.

As the message suggests, you can decrease the memory required by adjusting
the resolution, padding, or number of threads on the 'orbital settings' tab
of the Orbital Viewer tool. If you are able to load an orbital (with the
resolution set to 0.75 A to be quick/safe), you can see how much extra
padding you have by running the command `volume showOutlineBox true`. This
will show the total volume where the orbital values were calculated, even
though only the isosurface is shown. A smaller box (i.e. less padding) will
require less memory at a given resolution.

The warning is there because exceeding the available memory could crash
ChimeraX or force you to restart your computer. It's not meant to be a
nuisance, so I'd like to make sure it's working properly.

Best,

Tony

On Mon, Jan 23, 2023 at 11:25 PM Michael Patzschke via ChimeraX-users <
chimerax-users at cgl.ucsf.edu> wrote:

> Dear colleagues,
>
> I am using ChimeraX mostly for small molecular complexes, typically up to
> 100 atoms. I am running the code on a MacBook Pro with 16 GB of memory
> under macOS 11.8.8. When I try to render molecular orbitals from an orca
> calculation I get even for very small molecules the warning message:
>
> Estimated peak memory usage (0.0GB) is above or close to
> the available memory (0.0GB).
> Exceeding available memory might affect the stability of your
> computer. You may attempt to continue, but it is recommended
> that you lower your resolution, decrease padding, or use
> fewer threads.
>
> Press "Ok" to continue or "Abort" to cancel
>
> Is there any way to fix this problem?
>
> Kind regards,
> Michael Patzschke
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