SHARC4.0 Error: Subprocess Termination (Code 113)

[kkyra99]

Hello, SHARC4.0 developers:
I have successfully completed the example calculation in section 2.4.2 "Setup of initial calculations" of the SHARC4.0 tutorial. However, when I attempted to perform calculations for other molecules, an error occurred, and no QM.out file was generated. The QM.err file displays the following:
Traceback (most recent call last):
Traceback (most recent call last):
File "/home/test01/software/sharc4-test/sharc4-4.0/bin/SHARC_MOLCAS.py", line 1900, in
SHARC_MOLCAS().main()
File "/home/test01/software/sharc4-test/sharc4-4.0/lib/SHARC_INTERFACE.py", line 292, in main
self.run()
File "/home/test01/software/sharc4-test/sharc4-4.0/bin/SHARC_MOLCAS.py", line 605, in run
self.runjobs(self.QMin.scheduling["schedule"])
File "/home/test01/software/sharc4-test/sharc4-4.0/lib/SHARC_ABINITIO.py", line 465, in runjobs
raise RuntimeError(f"Some subprocesses did not finish successfully!\n{error_string}")
RuntimeError: Some subprocesses did not finish successfully!
job: master code: 113 runtime: 0:00:53.981667

The QM.log file shows:
Starting job execution
All jobs finished:
job: master code: 113 runtime: 0:00:53.981667

Additionally, I used SHARC3 to calculate the same molecule, and SHARC3 worked normally. I am unsure what is causing the issue with SHARC4. Could you provide some suggestions to help me resolve this problem?

BEST,
kyra

[maisebastian]

Without knowing what you mean by "other molecules", unfortunately, one cannot figure out what goes wrong. My first suggestion would be to go to the scratch directory and check the Molcas output files for error messages. Maybe you used incompatible options/active spaces/etc.