I have a transition metal complex held by group 2 and group 3 atoms. I am attempting to run a calculation in Gaussian09 on a Z440 station with an Ubuntu operating system.
The input file can be summarized as follows:
%chk=M06-Cl-2009.chk
%nprocshared=12
#p m06l/genecp pseudo=read opt scf
...(79 atoms)...
...(basis sets: MG3S for Cl, S, P, N, C, H; TZQ for Ru)...
---------
After twelve CPU-minutes of simulation the code crashes and I get the error:
Not enough space in DoCrtU.
Do I need to declare more memory in the header?
Your problem is not enough space in the scratch directory. This is not connected to RAM or %mem, just HD space.
Go to the Gaussian window > File > Preferences, change the scratch folder to somewhere you have enough HD space.
Is there a way to do that from the command line on a Linux version of Gaussian?
I tried:
`export GAUSS_SCRDIR=/tmp/`
The same error resulted.
My machine contains (based on du -h):
338G of free space.
The /tmp/ directory I set only contains 4.4 G of files.
I am not sure of the next step.
I'm not sure how to do that from the linux command line but you can try this:
In the gaussian directory there is a file called G09W.INI
Open it in a text editor or in the console and edit ScratchDir_Path
I hope this helps
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