[MMTK] nMoldyn timing?

Jose Borreguero borreguero at gmail.com
Mon Nov 3 16:24:04 UTC 2008


Dear nMoldyn users,

Does anyone have a rough estimate of nMoldyn computing time to calculate the
incoherent intermediate structure factor? I am using the default settings:

*Q: 0.:2.:100.
Q shell width: 1.
Vectors per shell: 50
Window width for FFT: 10% of trajectory length
Time step in output: 2000
Points in spectrum: 2000*

My system is composed of about 2600 atoms (800 of them are deuterium) and I
have 50,000 frames (0.02ps between consecutive frames).

I have never ran it before, so I'd like to know how much I am supposed to
wait before assuming something is wrong :)

Regards,
-- 
Jose M. Borreguero
Postdoctoral Associate
Oak Ridge National Laboratory
P.O. Box 2008, M.S. 6164
Oak Ridge, TN 37831
phone: 865-241-3071 fax: 865-576-5491
Email: borreguerojm at ornl.gov
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