ESP coloring a Van der Waals surface

Avogadro version: (please complete the following information from the About box):

  • Avogadrolibs: (1.2.0)
  • Qt: (4.8.6)

Desktop version: (please complete the following information):

  • OS: [Windows 7 Pro]
  • Version [1.2.0]
  • Compiler (if you built from source)

Describe the bug
Application crashes when coloring a Van der Waals surface by Electrostatic Potential

To Reproduce
Steps to reproduce the behavior:
File > Open > RKS_PBE0-def2-SVP_18Na_no_wat_neut_nopts_plain.out (an ORCA output file)
Extensions > Create Surfaces
Surface Type Van der Waals
Color by Electrostatic Potential

Van der Waals surface created
Application crashes during the step Color by Electrostatic Potential

Problem Details:

Problem signature:
Problem Event Name: APPCRASH
Application Name: avogadro.exe
Application Version:
Application Timestamp: 5ca2200f
Fault Module Name: MSVCR100.dll
Fault Module Version: 10.0.30319.1
Fault Module Timestamp: 4ba1dbbe
Exception Code: 40000015
Exception Offset: 0008d635
OS Version: 6.1.7601.
Locale ID: 1033
Additional Information 1: b4fe
Additional Information 2: b4fe8fdd374cd6f413cb5ba4c10f112b
Additional Information 3: 054f
Additional Information 4: 054f3259001daadfd887e5aef0517ab7

Expected behavior
Display of a colored surface surrounding the molecule


Additional context
RKS_PBE0-def2-SVP_18Na_no_wat_neut_nopts_plain.out is a ORCA output file. It contains 660 atoms and many thousands of basis functions.

Is there a limit to number of atoms or basis functions?

Is there really support for Avogadro who can help me resolve my issue?

I replied to you on GitHub - I don’t get your crash, and there’s no limit to the number of atoms or basis functions.

I don’t use Windows, so it’s hard for me to debug or support your crash.

I’ve tried your file on both Linux and Mac, with no problem.

Thank you for your reply.

Which version of Avogadro did you use? How do I get a static Linux version that is already compiled and ready to run? I’ve been trying to put together a RHEL v7.7 version but the long list of dependencies is making this an absurd task.

Thanks for your help.

Sorry - the transition to kids-at-home was a big disruption over the last week.

I used Avo v1.2. I would imagine a source RPM is available - that doesn’t have as many dependencies as Avo2.

Thanks for the note. I’ve been down with the flu so not much happening here.

I did give up on the Linux version of Avogadro. There are alternatives that require far less work and I am proceeding with them.


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