David A. Case wrote:
>On Tue, Jul 24, 2007, Wei Zhang wrote:
>
>
>>Carlos Simmerling wrote:
>>
>>
>>
>>>yes, it is just that there is a huge amount of unnecessary communication
>>>for NEB, not sure if that' true for PIMD also. for example, in NEB all
>>>beads share coordinates with all other beads. I've changed my version so
>>>that only neighbors communicate. I've also gotten rid of the extra
>>>velocity communication and I think we can get rid of the extra force
>>>communication with a little work.
>>>
>>>
>>For primary PIMD, it could be true, you just need change the code to
>>estimate the kenetic energy.
>>
>>For Normal Mode PIMD and CMD, it is not true, since both requires the
>>coordinates and velocities to do the transformation.
>>
>>
>>
>
>Wei, Francesco:
>
>For normal mode PIMD, do all beads need to know all coordinates and
>velocities? Are we sure we are doing the minimum amount of communication
>needed?
>
>
I am not familar with the equation, but at least the first node need to know
the coordinates of all beads since it calculates the centroid. I am not sure
whether the rest need to know all coordinates.
Sincerely,
Wei
>...thx...dac
>
>
>
>
Received on Wed Jul 25 2007 - 06:07:35 PDT
