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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Gaussian doesn't like writing scratch temp files to '/tmp' in discovery #30

Open davidfarinajr opened 5 years ago

davidfarinajr commented 5 years ago

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
rwest commented 5 years ago

Did you mkdir the /tmp/farina.d/autotst/ folder? The No such file or directory is what's making me ask.

davidfarinajr commented 5 years ago

hmm. I thought I did, but its very possible I forgot to. I'm just running it in /scratch right now. When I submit more jobs, I'll make sure to make the /tmp/farina.d/autotst/ folder and see if that fixes the issue

rwest commented 4 years ago

Bumping this, because I think on Comet it's probably also important to do as much as possible on the compute node's local drive rather than the networked file system. If this is no longer a problem then I guess this issue can be closed.

molu851-luo commented 2 years ago

Have you solved the problem yet？

espressoshots commented 2 years ago

Hey folks, how did you solve it? I am having the same issue!

espressoshots commented 2 years ago

Have you solved the problem yet？

Hey after $GAUSS_SCRDIR "add the directory here" where you are storing the .gjf file and you are good to go!

worked for me.