com files written to wrong directory

[swheele2]

In some cases, AARON will write a .com file the main catalyst/ligand directory. In these cases, AARON essentially stalls for that geometry.

For example, look in /home/swheele2/Aaron_bugs/Cat2:

[swheele2@ada4 Cat2]$ pwd /home/swheele2/Aaron_bugs/Cat2 [swheele2@ada4 Cat2]$ ls total 0 drwxr-s---+ 4 swheele2 wheeler 4.0K Aug 5 15:32 Cat2 -rw-r----- 1 swheele2 wheeler 3.1K Aug 6 04:06 Cat2.R.ts2.Cf2.2.com drwxr-s---+ 4 swheele2 wheeler 4.0K Aug 6 00:15 Cat2_XYZ

[swheele2@ada4 Cf2]$ pwd /home/swheele2/Aaron_bugs/Cat2/Cat2/R/ts2/Cf2 [swheele2@ada4 Cf2]$ ls total 128K -rw-r----- 1 swheele2 wheeler 547 Aug 6 04:06 Cat2.R.ts2.Cf2.2.job -rw-r----- 1 swheele2 wheeler 1.9K Aug 6 04:38 Cat2.R.ts2.Cf2.2.job.7679661 -rw-r----- 1 swheele2 wheeler 7.3K Aug 6 06:03 Cat2.R.ts2.Cf2.2.job.7679750

We had one case where there were 3 or 4 com files located in that main directory rather than the appropriate subdirectory (unfortunately I didn't take a snapshot of that one).

[swheele2]

This seems to always be for Step2, so I think there must be a bug in revert to step 2. I've had quite a few other Aaron jobs do this.

I removed the .chk files, but everything else is in this .tar.gz file in case you still can't get to Ada:

https://www.dropbox.com/s/nv02mrnsf3uq5jt/Aaron_bug3.tar.gz?dl=0

[vingman]

I think I found the bug. Running the stuff in the tar file attached above, and we’ll see if that fixed it.

[vingman]

Fixed in commit 3a7b1059a983cfec81baea3c1d82f2cbec4b64d4