> On Jan 26, 2015, at 10:34 AM, R.G. Mantell <rgm38.cam.ac.uk> wrote:
>
> I'm not doing a full minimisation. I am using imin = 1, maxcyc = 0, ncyc
> = 0, so would hope to get the same energy if I ran this same
> calculation using DPFP several times. Running five times I get: EGB
> =-119080.5069, EGB = -119072.8449, EGB = -119079.8208, EGB =
> -119076.1230, EGB = -119073.7929
> If I do this same test with another system, I get the same EGB energy
> every time.
This is definitely strange. A few questions here:
1. What happens when you use SPFP? Do you still get different values each time?
2. Do all of the DPFP tests pass?
3. Do all of the SPFP tests pass?
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Jan 26 2015 - 08:00:05 PST
