Something wrong with gmx_MMPBSA_test -t 0

[Janson Shi]

Dear sir,

I am new to gmx_MMPBSA and have spent couple of day in installing and testing gmx_MMPBSA. However, there are still two examples running with errors. The corresponding files have been attached, and please provide some solutions to those errors. Many thanks for your contributions and help.

Best regards,

Janson Shi

Entropy_calculations

Protein_membrane_CHARMMff

[Mario Sergio Valdes]

Thank you Jason for the report.

The error in test number 9, seems to be because you ran out of RAM because I don't see any error in the output files. Please try running it with only one CPU as follows:
gmx_MMPBSA_test -t 11
Error number 13 is due to an incompatibility with the latest version of numpy. It is already fixed in the development version (python -m pip install git+https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA.git -U) or you can simply downgrade the numpy version (conda install numpy==1.23.5). To repeat the test:

gmx_MMPBSA_test -t 15

Let me know if work for you

[Janson Shi]

Dear sir, 

Many thanks for your help. Both of the errors are solved. 

Best regards,

Janson Shi