Gaussian doesn't like writing scratch temp files to '/tmp' in discovery

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Assessment

Difficulty
4/5
Estimated time
3-5 days
Newbie friendliness
35/100
Issue type
Bug
Clarity
Needs clarification
Activity status
Stale
Tech stack
python
Domain
devops

Research direction

Start by reproducing the Gaussian run on Discovery with GAUSS_SCRDIR set to /tmp and compare it with the failing path shown in the error. Trace how AutoTST invokes Gaussian and handles the scratch directory; done means the calculation completes without the PGFIO missing-file error.

Written by the indexing model from the issue text.

Description

Gaussian crashes when $GAUSS_SCRDIR is set to /tmp in Discovery
sample error message

PGFIO/stdio: No such file or directory
PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 2.
 File name = /tmp/farina.d/autotst/Gau-48004.inp
 In source file ml0.f, at line number 197
  g16() [0xb91318]
  g16() [0xb926da]
  g16() [0xb9205c]
  g16() [0x404619]
  g16() [0x40397d]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x2aaef1d78445]
  g16(sched_setaffinity+0xa1) [0x4038a9]
/var/spool/slurm/d/job5752911/slurm_script: line 3: 48004 Aborted
Dominant language
Python
Stars
51
Forks
19
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