On Dec 11, 2013, at 5:25 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
>
> On Wed, Dec 11, 2013 at 1:57 PM, Silvestre <sliverv2.yahoo.com.br> wrote:
>
>> < 56.9457437 0.6872851 11.1707006 56.8585905 -0.1841751 10.7726988
>>> 56.9457438 0.6872850 11.1707007 56.8585905 -0.1841752 10.7726988
>> ### Maximum absolute error in matching lines = 1.00e-07 at line 250 field 6
>> ### Maximum relative error in matching lines = 4.34e-06 at line 244 field 3
>>
>
> The differences in the first case are quite small and can be attributed to
> round-off.
>
>
>> 159c159
>> < EELEC = 0. EPB = -92.3491 RESTRAINT = 0.
>>> EELEC = 0. EPB = -90.9752 RESTRAINT = 0.
>> ### Maximum absolute error in matching lines = 1.37e+00 at line 147 field 3
>> ### Maximum relative error in matching lines = 1.63e-01 at line 144 field 6
>>
>
> The differences in the last two cases are much larger and may be cause for
> concern. Have you applied all of the bugfixes? What system are you running
> on, and what compilers (type and version) are you using?
>
> These are both from the PBSA with 'sasopt=2' test, so if you will not be
> using pbsa with this option you are otherwise OK.
Actually I think this is caused by update.21 for AmberTools 13. We are still waiting on the update for Amber 12 that updates these tests...
All the best,
Jason
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Received on Wed Dec 11 2013 - 17:30:02 PST
