Dears
I am doing QM/MM calculations and trying to optimize a Gaussian input file of about 35000 atoms. But output.log is not printing anything except coordinates even Gaussian calculations are running. Can anyone help me out?
Format of input file;
%chk=/home/SKD/work/gaussian/calculations/g17.chk
%mem=32GB
%nproc=16
#n oniom(hf/sto-3g) opt scf=xqc
Dear Kumar,
Are you running a QM/MM calculation? Following the line below, you are just doing a QM optimization.
#n oniom(hf/sto-3g) opt scf=xqc
You could change the "#n" to "#p". Also, what is shown after calculation finish?
Dear José Xavier Lima Neto
Nothing has shown after calculations. Earlier .log file is not able to print anything except reading the coordinates and calculations are still running. Yes, I am running QM/MM calculations. Input file format is given below:
#n oniom(hf/sto-3g:UFF) opt scf=xqc
I forgot to mention force field in my previous comment.
And I believe that #n in place of #p will not affect the output. #n gives normal output which is default and later gives somewhat more detailed output. Isn't it?
If the calculation is running correctly, program should write the information.
It sounds that your calculation should write really long output. Just coordinates are 35,000 line long. It will be difficult to see entire output file, because Gaussian prints out all the atomic coordinates, and forces and etc. Just one step of optimization already prints 100000 lines of output and which is pretty big to handle with your linux system.
I am not sure if this will work or not, but you could try use perl or shell script or command to extract the information you want to see. For example, you can use this to see if your optimization is done.
egrep " Done| NO | YES" output.log
You can check the file size or time stamp to see if the file is updated.
I also struggled with this problem many times. This is some ghost error in gaussian that I have faced till now in geometry optimization calculations only.
the solution that I come up, is to twik/change the coordinates a bit and fire the calculation again, it will run for sure.
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