From NWChem
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| 10:59:42 AM PST - Fri, Jan 14th 2011 |
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Hi,
I'm interested in running geometry optimization with COSMO. Is this possible? The code is doing something in my test jobs, but the "@" lines are not printed, the "sol phase energy" does not change, and the geometry coordinates do not change.
I assume the problem has something to do with the numerical gradients for COSMO. If someone has a test job that works, I'd be interested in trying it out.
Thanks,
--Niel
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 11:36:41 AM PST - Tue, Jan 18th 2011 |
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This should work. Could you post your input deck so we can take a look?
Bert
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| 4:43:33 PM PST - Tue, Jan 18th 2011 |
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Hi Bert,
Here is the input that I have most recently tested and have confirmed that it does not progress (the coordinates change only slightly). This was run with nwchem6.0 on a cray XT4 (athena at NICS). It's kinda big, but it contains all the functionality I would like to use. I have tested cosmo optimizations in the past with various methods and basis sets on various molecules (small and large). Nothing seems to work. Any help would be greatly appreciated.
Thanks,
--Niel
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| 2:41:13 PM PST - Sun, Feb 13th 2011 |
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I still haven't figured this out. Here is a much simpler input file for DFT/COSMO optimization of a small molecule.
http://www.amber.utah.edu/biodata/cosmo-opt.nw
(I would directly post it, but there seems to be a limit on the size of the post)
Using this input, the job will appear to be doing something, but the geometry does not change significantly and the "sol phase energy" doesn't either.
Any help would be great. Thanks,
--Niel
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Clicked A Few Times
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| 3:49:19 PM PST - Sun, Feb 13th 2011 |
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Oops. I believe I have been mistaken here. The code finally produced a "@" line and appears to be running as expected. I guess I was confused by the COSMO output.
False alarm.
Sorry for the confusion,
--Niel
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Just Got Here
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| 4:35:57 PM PDT - Fri, Jul 29th 2011 |
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I'd be interested in knowing what is going on with the COSMO calculations here. Does it run it multiple times (20) in order to calculate the gradients for the next geometry step? Is there any way to reduce the number of iterations it runs through for each geometry step?
Thanks!
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