Multiwfn forum / MP2 frequency with G16 (very very short question)

Re: MP2 frequency with G16 (very very short question)

dummy@example.com (saeed_E) — Tue, 25 Apr 2023 18:09:35 +0000

Dear Tian,

Too many thanks for your highest kindness, my nice friend.
Please be aware that, based on my experience, it seems when the Gaussian staff is asked about a problem, the personal licence is firstly checked by them and if one does not have a valid licence, the question is never answered.

On the other hand, please be aware that I did not employ any value for "%mem" and only used "%nproc=8" but, during link 906, I found that only one CPU is used. Taking your very valuable comment, I would employ a large number of "%mem" together with "%nproc=8" to see if link 906 is executed in a parallel manner.

Once again, thank you very much.

Yours sincerely,
Saeed

Re: MP2 frequency with G16 (very very short question)

dummy@example.com (sobereva) — Tue, 25 Apr 2023 16:16:37 +0000

Dear Saeed,

I don't have a clear answer, you should ask Gaussian staff. Perhaps when %mem is fairly large, the utilization of CPU may somewhat increase.

Best,

Tian

MP2 frequency with G16 (very very short question)

dummy@example.com (saeed_E) — Tue, 25 Apr 2023 15:56:07 +0000

Dear Tian,
I hope you are doing well, my nice friend.
Based on following system monitor, it seems G 16 is not able to parallelize link 906 of the frequency calculations at the MP2 level and, despite using any desirable CPU numbers (e.g., %nprocshared=8), only one CPU is used. Are you agree with me? Indeed, this is one of the reasons why MP2 frequency takes too much long. Is there any way to force G 16 to perform MP2 frequency calculations using more than only one CPU numbers for some specific links?

Sincerely,
Saeed