Robson Santos could you please share one of the *.mdout files?

If I set the calculation to proceed with GB no errors occur and I get the results, but if I set with PB i get the errors below. I attached the mdout file, Thank you in advance for any help.

[INFO ] Running calculations on normal system...

[INFO ] Beginning PB calculations with /home/bio/anaconda3/envs/gmxMMPBSA/bin/sander

[INFO ] calculating complex contribution...

0%| | 0/101 [elapsed: 00:00 remaining: ?][ERROR ] CalcError

/home/bio/anaconda3/envs/gmxMMPBSA/bin/sander failed with prmtop COM.prmtop!

If you are using sander and PB calculation, check the *.mdout files to get the sander error

Check the gmx_MMPBSA.log file to report the problem.

File "/home/bio/anaconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA", line 8, in

sys.exit(gmxmmpbsa())

File "/home/bio/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 101, in gmxmmpbsa

app.run_mmpbsa()

File "/home/bio/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 205, in run_mmpbsa

self.calc_list.run(rank, self.stdout)

File "/home/bio/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/calculation.py", line 142, in run

calc.run(rank, stdout=stdout, stderr=stderr)

File "/home/bio/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/calculation.py", line 625, in run

GMXMMPBSA_ERROR('%s failed with prmtop %s!\n\t' % (self.program, self.prmtop) +

File "/home/bio/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/exceptions.py", line 171, in __init__

raise exc('\n\n' + msg + '\n\nCheck the gmx_MMPBSA.log file to report the problem.')

CalcError:

/home/bio/anaconda3/envs/gmxMMPBSA/bin/sander failed with prmtop COM.prmtop!

If you are using sander and PB calculation, check the *.mdout files to get the sander error

Check the gmx_MMPBSA.log file to report the problem.

Error occurred on rank 6.

Exiting. All files have been retained.

Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6

Robson Santos do you have any other *.mdout files? this does not have any error in it

These are all the .mdout files generated.

I don't see any error on the output files. could you please open a new thread here (https://groups.google.com/g/gmx_mmpbsa) or a new issue here (https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues)? We'll probably need the files you are using to get a better assessment of what's going on

Okay! I'll do this.