gmagoon

Is it possible that this is related to the "make clean" issues that have been discussed recently elsewhere? "make clean" will probably remove the c-InChI-1 executable file from the bin...

It seems that the InChI/InChIKey that RMG has in memory are in conflict. According to ChemBioDraw, the InChI=1/C15H28O5/c1-3-4-5-6-7-8-9-12-10-13(20-18)14(15(16)17)11(2)19-12/h11-14,18H,3-10H2,1-2H3,(H,16,17)/f/h16H should have an InChIKey starting with LWEZLYNYEKOPBE. On the other hand, the...

Is it possible that @rajeshdparmar accidentally had multiple jobs simultaneously running in the same directory?

Also, perhaps we could take a look at the contents of the InChI folder in @rajeshdparmar 's working directory?

OK, the species .txt file seems to have everything correctly: * Input_File: "species.mol" Structure: 1 InChI=1/C15H28O5/c1-3-4-5-6-7-8-9-12-10-13(20-18)14(15(16)17)11(2)19-12/h11-14,18H,3-10H2,1-2H3,(H,16,17)/f/h16H AuxInfo=1/1/N:5,4,7,9,11,13,15,17,16,12,6,14,10,8,1,2,3,48,46,47/E:(16,17)/F:m/rA:48nCOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHO$ InChIKey=LWEZLYNYEKOPBE-WYUMXYHSCN

PS...is this $TMPDIR the same for all jobs, or would two jobs running on the same compute node have different $TMPDIR?

I'm not sure exactly what went wrong here, but it seems that when generating the InChIKey, the InChI process somehow failed (though apparently not in the same way as in...

I haven't been following this too closely, but it sounds like maybe some additional debugging lines would be helpful?

I've added a number of debugging lines in ed86222a60bb61eb99420df1c29a3d8056486a4b . If no-one sees any issue with these debugging lines or has anything else to add, I suggest that @rajeshdparmar try...

I'm a little confused here...as far as I can tell this also includes Richard's modifications to the debugging lines from 6ab3c6f, which should carry on rather than crash?