[AMBER] Python Error in MMPBSA.py, only for PBSA on final output

From: Lennart Gundelach <L.Gundelach.soton.ac.uk>
Date: Wed, 13 Jan 2021 09:43:07 +0000


I am running an MMPBSA, MMGBAS and normal mode calc using MMPBSA.py.MPI in Amber16. All the calculations are performed but in the final stage, where the outputs are written to energies.csv and the summary output file, the following python error occurs right before PBSA results are written. GBSA results and NM results write without problem.

1294 File "/local/software/amber/amber16/bin/MMPBSA.py.MPI", line 109, in <module>
1295 app.write_final_outputs()
1296 File "/local/software/amber/amber16/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 638, in write_final_outputs
1297 write_binding_output(self)
1298 File "/local/software/amber/amber16/lib/python2.7/site-packages/MMPBSA_mods/output_file.py", line 390, in write_binding_output
1299 davg, dstdev = sys_norm.diff(nm_sys_norm, 'DELTA TOTAL', 'Total')
1300 File "/local/software/amber/amber16/lib/python2.7/site-packages/MMPBSA_mods/amber_outputs.py", line 1178, in diff
1301 return (self.data[key1].avg() - other.data[key2].avg(),
1302 AttributeError: 'list' object has no attribute 'avg'
1303 Error occured on rank 0.
1304 Exiting. All files have been retained.

I tried with and without explicitly loading python 2,7 module on the HPC system. Error remains unchanged. Gut feeling is that this is something to do with conflicting python versions. Any ideas?

Thank you,

AMBER mailing list
Received on Wed Jan 13 2021 - 02:00:02 PST
Custom Search