Request for error fix: FileNotFoundError When Running Gaussian Locally Without a Scratch Directory

Question

**Gaussian: **
(chemsmart) laurage@Zixuans-MacBook-Pro server % chemsmart run --fake gaussian -p test -P 28472 -l dimethylundecane_test -c 0 -m 1 opt
...
2026-09-11 16:33:45,655 - INFO - [chemsmart.jobs.runner] Using job runner: for job: GaussianOptJob>
2026-09-11 16:33:45,659 - INFO - [chemsmart.jobs.runner] Using scratch=True for job runner:
2026-09-11 16:33:45,659 - INFO - [chemsmart.jobs.gaussian.runner] Obtaining executable from server: /Users/laurage/.chemsmart/server/local.yaml
Traceback (most recent call last):
File "/Users/laurage/chemsmart/chemsmart/cli/chemsmart", line 9, in
sys.exit(main())
File "/Users/laurage/chemsmart/chemsmart/cli/main.py", line 91, in main
entry_point(obj=obj)
File "/opt/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1161, in call
return self.main(*args, **kwargs)
File "/opt/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1082, in main
rv = self.invoke(ctx)
File "/Users/laurage/chemsmart/chemsmart/utils/cli.py", line 109, in invoke
return super().invoke(ctx)
File "/opt/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1697, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/opt/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1697, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/opt/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 1666, in _process_result
value = ctx.invoke(self._result_callback, value, **ctx.params)
File "/opt/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/core.py", line 788, in invoke
return __callback(*args, **kwargs)
File "/opt/miniconda3/envs/chemsmart/lib/python3.10/site-packages/click/decorators.py", line 33, in new_func
return f(get_current_context(), *args, **kwargs)
File "/Users/laurage/chemsmart/chemsmart/cli/run.py", line 138, in process_pipeline
_run_single_job(job, jobrunner)
File "/Users/laurage/chemsmart/chemsmart/cli/run.py", line 80, in _run_single_job
typed_runner = jobrunner.from_job(
File "/Users/laurage/chemsmart/chemsmart/jobs/runner.py", line 511, in from_job
return selected_runner(
File "/Users/laurage/chemsmart/chemsmart/jobs/gaussian/runner.py", line 411, in init
super().init(
File "/Users/laurage/chemsmart/chemsmart/jobs/gaussian/runner.py", line 125, in init
super().init(
File "/Users/laurage/chemsmart/chemsmart/jobs/runner.py", line 243, in init
self._set_scratch()
File "/Users/laurage/chemsmart/chemsmart/jobs/runner.py", line 327, in _set_scratch
raise FileNotFoundError(
FileNotFoundError: Specified scratch dir does not exist: /Users/laurage/scratch

Gaussian + -- no scratch:
(chemsmart) laurage@Zixuans-MacBook-Pro server % chemsmart run --no-scratch --fake gaussian -p test -P 28472 -l dimethylundecane_test -c 0 -m 1 opt
...
2026-09-11 16:34:22,220 - INFO - [chemsmart.jobs.runner] Using job runner: for job: GaussianOptJob>
2026-09-11 16:34:22,220 - INFO - [chemsmart.jobs.runner] Using scratch=False for job runner:
2026-09-11 16:34:22,220 - INFO - [chemsmart.jobs.gaussian.job] Running GaussianJob GaussianOptJob> with jobrunner FakeGaussianJobRunner
2026-09-11 16:34:22,220 - INFO - [chemsmart.jobs.gaussian.runner] Obtaining executable from server: /Users/laurage/.chemsmart/server/local.yaml
2026-09-11 16:34:22,225 - INFO - [chemsmart.jobs.gaussian.runner] Local run is True.
2026-09-11 16:34:22,229 - INFO - [chemsmart.jobs.gaussian.writer] Finished writing Gaussian input file: /Users/laurage/.chemsmart/server/dimethylundecane_test_fake.com
2026-09-11 16:34:22,357 - INFO - [chemsmart.jobs.runner] Removing file /Users/laurage/.chemsmart/server/dimethylundecane_test_fake.err.
2026-09-11 16:34:22,357 - INFO - [chemsmart.jobs.runner] Removing file /Users/laurage/.chemsmart/server/dimethylundecane_test_fake.pbserr.
2026-09-11 16:34:22,357 - INFO - [chemsmart.jobs.runner] Removing file /Users/laurage/.chemsmart/server/dimethylundecane_test_fake.slurmerr.

XZhang · Accepted Answer

Thanks Zixuan for flagging this error. The error message says that

FileNotFoundError: Specified scratch dir does not exist: /Users/laurage/scratch

which means that the scratch directory is not set up. Adding a scratch folder in ~/scratch will solve this issue. CHEMSMART assumes that Gaussian job runs will execute in the scratch folder.

One can do the following to link scratch folder to ~/scratch:

ln -s /path/to/scratch/folder ~/scratch

which creates a symbolic link in home directory ~/scratch that points to the actual scratch path on the server/cluster/HPC.

By default, CHEMSMART will run Gaussian/ORCA jobs in scratch folder, as we want to avoid large .rwf/*tmp files flooding the job folder, if the calculation does not terminate normally.

Hope this helps!

Request for error fix: FileNotFoundError When Running Gaussian Locally Without a Scratch Directory

1 Answers