Error Running when there is a network file system

[felipeZ]

The problem

When executing the hte following call to CAT in a supercompute with a network file system,

import yaml
from CAT.base import prep
from scm.plams import Settings
from contextlib import redirect_stderr


input_cat = yaml.load("""
path: "workdir"

input_cores:
    - Cd68Se55.xyz:
        guess_bonds: False

input_ligands:
    - smiles.txt

optional:
    ligand:
       cosmo-rs: True
       functional_groups:
          "O(C=O)[H]"
""", Loader=yaml.FullLoader)

inp = Settings(input_cat)
with open("cat_output.log", 'a') as f:
    with redirect_stderr(f):
        prep(inp)

where smiles:

CCCCCCCCC=CCCCCCCCC(=O)O
CC(=O)O

The computation hangs on until it runs out of time or the user kill it. All the molecules have been optimized and the ADF calculations finished successfully but CAT reports the following error:

  File "/home/user/miniconda3/envs/insilico/lib/python3.8/threading.py", line 932, in _bootstrap_inner
    self.run()
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/threading.py", line 870, in run
    self._target(*self._args, **self._kwargs)
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/scm/plams/core/jobrunner.py", line 111, in _run_job
Exception in thread plamsthread:
Traceback (most recent call last):
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/threading.py", line 932, in _bootstrap_inner
    if job._prepare(jobmanager):
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/scm/plams/core/basejob.py", line 191, in _prepare
    self.run()
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/threading.py", line 870, in run
    prev = jobmanager._check_hash(self)
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/CAT/gen_job_manager.py", line 169, in _check_hash
    self._target(*self._args, **self._kwargs)
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/scm/plams/core/jobrunner.py", line 111, in _run_job
    return self.hashes[h]()
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/CAT/gen_job_manager.py", line 107, in unpickle_job
    if job._prepare(jobmanager):
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/scm/plams/core/basejob.py", line 191, in _prepare
Exception in thread plamsthread:
Traceback (most recent call last):
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/threading.py", line 932, in _bootstrap_inner
    ret = GenJobManager._unpickle(_filename)
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/CAT/gen_job_manager.py", line 97, in _unpickle
    prev = jobmanager._check_hash(self)
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/CAT/gen_job_manager.py", line 169, in _check_hash
    self.run()
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/threading.py", line 870, in run
    return self.hashes[h]()
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/CAT/gen_job_manager.py", line 107, in unpickle_job
    self._target(*self._args, **self._kwargs)
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/scm/plams/core/jobrunner.py", line 111, in _run_job
    ret = GenJobManager._unpickle(_filename)

  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/CAT/gen_job_manager.py", line 97, in _unpickle
    if job._prepare(jobmanager):
  File "/home/user/miniconda3/envs/insilico/lib/python3.8/site-packages/scm/plams/core/basejob.py", line 191, in _prepare
    with open(filename, 'rb') as f:
FileNotFoundError: [Errno 2] No such file or directory: '/nfs/home6/user/Ligands/CAT/workdir/ligand/crs/Acetone/Acetone.dill'

The program complains about a file that exists in the login node:

(insilico) [user@int1 CAT]$ ls /nfs/home6/user/Ligands/CAT/workdir/ligand/crs/Acetone/Acetone.dill
/nfs/home6/user/Ligands/CAT/workdir/ligand/crs/Acetone/Acetone.dill

But it seems that the path /nfs/home6 is not reachable from the computation node