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Tips on calculation efficiency | Various Benchmarks | Troubleshooting


Since I have a blog, I have been posting some more Gaussian tips there. You can access them browsing the blog entries tagged "gaussian".

When 2GB of rwf files won't suffice

When 2GB of rwf files won't suffice

Sometimes a calculation dies, and Gaussian guesses, in the output, that the reason was that it ran out of disk space. It is not always true. The problem could be that some files that are written in the /scratch (mainly the rwf file), grew bigger than 2GB in size.

The solution would be to split that file into smaller pieces. To do so, you should add the following line in the .com, for example below the %mem or %chk lines):


This will force Gaussian to start using the file s/a.rw as rwf file, up to 255 megawords (1 word = 8 bytes). When s/a.rw grows that big, all subsequent data will be written into s/b.rw, and so forth. The "-1" for the last file means that all remaining data will be written there.

It is perhaps worth mentioning that the file names should be /scratch/user/a.rwf and so on, because full path must be given. Anyway, it looks like all of the %rwf section must fit in one line, so filenames should be as contracted as possible. What I do is use s/a.rw as filename, and then create a link in the directory where the .com is:

ln -s /scratch/pobsicri ./s