ORCA not working? -inf instead of Energy Values #4
Description
Hey there!
I'm trying to use your program (amazing work btw) however I'm unable to make ORCA work. As another question already asked, the results show "-inf" instead of energies (see image), but I do want to perform DFT calculations and not only xTB. I thought this was related to a bad installation of ORCA or OpenMPI, yet when I try to run an ORCA job in parallel (with !PAL option), there are no issues, so I assume the installation is fine.
This is the modified section of the run_orca.py file:
# Run ORCA calc --> (OBS! THE FOLLOWING PATHS SHOULD POINT TO ORCA)
cmd = f'env - PATH="/home/sulphenic-samu/orca:/home/sulphenic-samu/.openmpi/bin:$PATH" LD_LIBRARY_PATH="/home/sulphenic-samu/.openmpi/lib:$LD_LIBRARY_PATH" /bin/bash -c "/home/sulphenic-samu/orca/orca {path}/orca_calc.inp"'
Also, while running the program (as stated in README file), XTB does work. I verify this by looking at the task manager (with top command in linux). This way I also know that ORCA doesn't execute because it never appears in the tasks being done by the computer.
I am a bit inexperienced with programming. Any advice on what could be causing this is highly appreciated. Thanks!
