Dear Jason,
Thank you very much for drawing our attention to this point.
We just have one additional question: with respect to amber11, in amber12 the
'rparms' common block now includes the cn3, cn4 and cn5 arrays but the
BC_PARMR
value has not changed. Is this normal ?
Thank you again for your help.
Best regards,
Elise Duboué-Dijon
> On Tue, Nov 27, 2012 at 6:20 AM, Elise Duboué-Dijon <
> elise.duboue-dijon.ens.fr> wrote:
>
>> We believe we have finally found how to run sander with up to 100 atom
>> types.
>> The required changes are:
>> - in rdparms.F90, line 108 : nttyp > 5050 (instead of 1830 previously)
>> - in parms.F90, lines 30-35: the dimension of the arrays cn1, cn2
>> should
>> be
>> increased from 1830 to 5050
>> With those changes, the system seems to behave correctly.
>>
>> Best Regards
>>
>> Elise Duboué-Dijon
>>
>
> This isn't quite enough for parallel simulations. You also need to change
> BC_PARMR to be the sum of all array lengths in the 'rparms' common block.
> If you don't do this, then you will not properly broadcast all of the
> data
> in parallel (you may or may not notice the effects, but there's also no
> guarantee that it's 'correct').
>
> Good luck,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Tue Nov 27 2012 - 07:00:03 PST
