| 9:40:23 PM PST - Fri, Dec 2nd 2011 |
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Thank you for replying!
I think I have problem for both of them, and they have similar behavior,
No matter which calculation I am doing(DFT/COSMO or DFT/TDDFT), it will restart from the last step of dft calculation, it will get converged in 2 steps, and then go to a new COSMO(TDDFT) calculation. So there is no effective restart.
I understand what you said at last, nwchem-6.0 doesn't have mechanism to restart the TDDFT. BUT, I've seen one sentence in the instruction of nwchem-6.1,("proper restart of TDDFT"), does it mean this mechanism will be included in this new version?
Thank you again!
Quote:Bert Dec 3rd 12:03 amCan you be a little more specific. What is the behavior that you are trying to accomplish:
1. for the DFT/COSMO run?
2. For the TDDFT?
For the latter, I don't think we have restartable eigensolvers yet.
Bert
Quote:Rayamaranth Dec 2nd 2:07 pmHi all,
I am doing calculation with DFT/COSMO model,
It seems, when I restart the job, it will always restart from the beginning of cosmo part. Does anyone have this problem before? What should I do? There is no variable in the COSMO list can load any information...
And I have this restart problem in TDDFT calculation too, it will always restart from scratch.
Thank you! |