I was working on a nanotube by 280 atoms and the level of calculation is B3LYP/3-21G.
Hello,
It would be hard to answer your question without having more details about it. Do you get an output file in return? Is there any mention of an error in it, if so which one? What information do you get out of your log and error file?
hello
thanks for your help
there is no error
it finished with these last line like this :
" Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
CalDSu exits because no D1Ps are significant.
There are 720 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
In that case then I'm not really sure where the error could be coming from. Have you tried reducing the "ntasks-per-node" number in your submit script? I know by experience that for some frequency calculations I run into a memory error if I try to run it as usual with "ntasks-per-node=32", but when I reduce it to "ntasks-per-node=8" it runs smoothly.
i run the Gaussian on linux system (ubuntu)
do you mean reduce the number of cpu core to 8 for example ( instead of 32 )?
is that any spicial command for doing that in linux ?
i just read these lines at the beginning of input file :
%mem=120GB
%nprocshared=30
# freq b3lyp/3-21g
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