| 10:15:17 AM PDT - Thu, Aug 29th 2013 |
|
Running out of global memory
|
Dpetrovic,
You are running out of global memory.
You can either a) increase the amount of global memory in the memory line of the input file or
b) decrease the number of matrices stored for DIIS.
I would recommend option b). You can implement it by typing the following lines in the DFT input section
dft
convergence diis 5
end
The example above reduces the number of stored matrices from 10 to 5.
More details at
http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#CONVE...
Cheers, Edo
|