ESP coloring a Van der Waals surface

General Discussion Support
1

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
Calculate

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: 0.0.0.0
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: 6.1.7601.2.1.0.256.48
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

Screenshots
N/A

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?

2

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

3

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.

4

Thank you for your reply.

5

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.

6

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.

7

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.

Jim

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