AttributeError: 'Namespace' object has no attribute 'gmx_cmd' about swarm-cg

[mikeboyle321]

The issue is in line 1440 of swarmCG.py

Incorrect reference of gmx_cmd as object of the input arguments ns:
gmx_cmd = f"mpirun -np {ns.mpi_tasks} {ns.gmx_cmd}"

Correcting to
gmx_cmd = f"mpirun -np {ns.mpi_tasks} {gmx_cmd}"

resolves the issue and allows MPI gmx calls.

I hope that helps.

Cheers,
Mike Boyle

[giovannidoni]

Hi Mike, thank you very much for you input. I am in the process of refactoring a bit the code starting from the simulation execution. I am going to integrate this fix asap in the new implementation! Cheers

[mikeboyle321]

A quick update:

I retried running everything this morning without the mpi commands. specifically, I replaced:

"scg_optimize -in_dir exp_01/ -gmx gmx_mpi -mpi 3 -out_dir angle_function_2/"

with

"scg_optimize -in_dir exp_01/ -gmx gmx -out_dir angle_function_2/"

It is running without issues now, and looks like it is utilizing all the gpus and cpus available. So maybe the error I encountered is related to the mpi argument parsing?

I hope that helps.

Cheers,
Mike

P.S. This program is awesome!! Thank you for writing and publishing it! I can't wait to see the results of the first run.