SPFP is fine and the results agree with CPU. The majority of the DPFP
and SPFP tests pass and none of the possible failures in the diff files
look concerning.
On 26/01/2015 15:48, Jason Swails wrote:
>> 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 Tue Jan 27 2015 - 10:30:03 PST
