AUX file corruption & crashes for large MOZYME calculations
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godotalgorithm commented
Describe the bug
MOPAC is crashing and AO_CHARGES in the AUX file contain some invalid (all asterisk) entries when large MOZYME calculations are run with AUX output requested.
To Reproduce
An example input file (reported by Dr. Joseph Leonard of CCG) that produces this problem is:
mozyme-aux-bug.tar.gz
Expected behavior
While a bit on the large side, this example should produce the same AUX file when run with both MOZYME and MOPAC solvers.
MOPAC executable
- Using pre-built executable
- Compiled my own executable
Operating system
- Linux
- Mac
- Windows
- Other (specify below)