qh_entropy calculation error

[Vinayak Annapure]

I am trying to perform qh_entropy calculations for my system. I have set the temperature to 310 in input file. I am getting the following error:

[WARNING] Using idecomp = 4 and dec_verbose = 3 will generate approximately 34848 items. Large print selections demand a large amount of memory and take a significant amount of time to print!
[INFO   ] Cleaning normal complex trajectories...
[INFO   ] Building AMBER topologies from GROMACS files... Done.

[INFO   ] Loading and checking parameter files for compatibility...
  File "/home/apps/iiser/apps_intel_2020/AmberTools20/miniconda/bin/gmx_MMPBSA", line 8, in <module>
    sys.exit(gmxmmpbsa())
  File "/home/apps/iiser/apps_intel_2020/AmberTools20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 100, in gmxmmpbsa
    app.file_setup()
  File "/home/apps/iiser/apps_intel_2020/AmberTools20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 127, in file_setup
    create_inputs(INPUT, self.normal_system, self.pre)
  File "/home/apps/iiser/apps_intel_2020/AmberTools20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/createinput.py", line 294, in create_inputs
    qh_in = QuasiHarmonicInput(com_mask, rec_mask, lig_mask, temperature=INPUT['temperature'],
KeyError: 'temperature'
Error occurred on rank 0.
Exiting. All files have been retained.
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0



I have also attached the input(mmpbsa.in) file and submit script(mmpbsa.sh) below and the error file as well. Please help! Thanks

[marioe911116]

The issue has been fixed in the latest version. Please install the latest version from pipy:

pip install gmx-mmpbsa==1.6.3

FYI, there is a bug in gmx_MMPBSA_ana realted to this. We'll fix it asap...