Describe the bug
Depending on the calculation, MOPAC writes slightly different information to the AUX file to indicate the end of a section.
After a geometry optimization and probably most other types of calculations, MOPAC writes END OF MOPAC FILE to the AUX file, denoting the end of that steps output. If it is the only step, this is followed by END OF MOPAC PROGRAM.
However, the END OF MOPAC FILE line is not written after a THERMO calculation, though if it is the end of the job, the END OF MOPAC PROGRAM line is written.
To Reproduce
An optimization:
PM7 PRECISE GRADIENTS AUX(MOS=10,XP,XS,PRECISION=3) CHARGE=0 SINGLET
C
initial
C 0.97354281 1 -0.06900107 1 0.06737113 1
H 0.61687388 1 0.78399881 1 0.60596046 1
H 0.61687517 1 -0.02906777 1 -0.94064352 1
H 0.61688003 1 -0.96193581 1 0.53679547 1
H 2.04354281 1 -0.06900107 1 0.06737113 1
or THERMO calculation:
PM7 GRADIENTS THERMO=(200.0,400.0,10.0) TRANS=0 AUX(MOS=10,XP,XS,PRECISION=3) CHARGE=0 SINGLET
C
optimized with PM7
C 0.97353940 1 -0.06900360 1 0.06737320 1
H 0.61183140 1 0.79611870 1 0.61358700 1
H 0.61180300 1 -0.02849730 1 -0.95494810 1
H 0.61182280 1 -0.97462740 1 0.54344880 1
H 2.05872660 1 -0.06899090 1 0.06738880 1
Expected behavior
I would expect the output to be consistent, preferable with END OF MOPAC FILE at the end of every section in the AUX file, plus END OF MOPAC PROGRAM at the end of the file to indicate that MOPAC ended rather than vanished.
Operating system
MacOS, but probably an issue on all OS's
Describe the bug Depending on the calculation, MOPAC writes slightly different information to the AUX file to indicate the end of a section.
After a geometry optimization and probably most other types of calculations, MOPAC writes END OF MOPAC FILE to the AUX file, denoting the end of that steps output. If it is the only step, this is followed by END OF MOPAC PROGRAM.
However, the END OF MOPAC FILE line is not written after a THERMO calculation, though if it is the end of the job, the END OF MOPAC PROGRAM line is written.
To Reproduce An optimization:
PM7 PRECISE GRADIENTS AUX(MOS=10,XP,XS,PRECISION=3) CHARGE=0 SINGLET C initial C 0.97354281 1 -0.06900107 1 0.06737113 1 H 0.61687388 1 0.78399881 1 0.60596046 1 H 0.61687517 1 -0.02906777 1 -0.94064352 1 H 0.61688003 1 -0.96193581 1 0.53679547 1 H 2.04354281 1 -0.06900107 1 0.06737113 1
or THERMO calculation:
PM7 GRADIENTS THERMO=(200.0,400.0,10.0) TRANS=0 AUX(MOS=10,XP,XS,PRECISION=3) CHARGE=0 SINGLET C optimized with PM7 C 0.97353940 1 -0.06900360 1 0.06737320 1 H 0.61183140 1 0.79611870 1 0.61358700 1 H 0.61180300 1 -0.02849730 1 -0.95494810 1 H 0.61182280 1 -0.97462740 1 0.54344880 1 H 2.05872660 1 -0.06899090 1 0.06738880 1
Expected behavior I would expect the output to be consistent, preferable with END OF MOPAC FILE at the end of every section in the AUX file, plus END OF MOPAC PROGRAM at the end of the file to indicate that MOPAC ended rather than vanished.
Operating system MacOS, but probably an issue on all OS's
Additional context N/A