Hey,
I have been trying to optimize the structure of what I guess I would call a lignin derivative. The system contains 63 atoms and has no charge. I have tried using DFT and HF using a 6-31g(d) basis set but each run I submit terminates without an error message. I am using the Ohio Supercomputer so I am not attempting this on a PC. I also tried working back to a MM method for a preliminary optimization and that has not helped. Any suggestions are greatly appreciated! I can provide more info if needed.
Hi,
It is difficult to say what is going wrong with your calculations, however, if you kindly provide a sample gaussian output file (.log/.out) and an input file (.gjf/.com), I think the researchgate community may be able to help you more.
Aside from that few initial possibilities which come to mind,
1. Have you checked that whether there is any issue with Gaussian installation/configuration or with your job submission script (if any)? A quick way to check is just submit a very simple test calculation (e.g optimization of a H2O molecule in b3lyp/6-31g basis) and please check that whether that finishing properly.
2. Please make sure the %MEM= and %NPROCSHARED= values are defined properly in the gaussian input file and also in the job submission script file (if needed). Also, the values must be large enough for the level of theory and the size of the molecule. Finally, please check whether there is enough memory and processors are available in the Supercomputer. I doubt this will be an issue
3. Make sure you have enough space left in your working directory and tmp directory (where usually a large sized .rwf files are being generated by default)
Hi,
Since you have no no error message I think it could be your job run out of time.
So I have come to realize that when I submitted my job it was no longer creating a temporary directory and I was in fact running out of room to complete my jobs. I have revised my script and I am getting that beautiful 'Normal termination' notification that I have missed so dearly.
Thanks so much guys!
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