[gmx-users] Tabulated potentials and performance

[ms]

On 19/07/10 18:32, Da-Wei Li wrote:
> I remember the manu states that it won't cost too much compared with
> standard potential function form.

Well, I find in the manual exactly the opposite:
"Note that table lookup is significantly slower than computation of the 
most simple Lennard-Jones and Coulomb interaction." (p.133)

But I am already using tables for most nonbonded interactions and the 
performance is OK. What I would like to know is, if I increase the 
*number of tables* (keeping the number of particles/interactions the 
same, but, say, using two tables where I used only one before), is it 
going to be significantly worse or not?

thanks!
m.


> dawei
>
> On Mon, Jul 19, 2010 at 1:22 PM, ms<devicerandom at gmail.com>  wrote:
>> On 19/07/10 17:32, Da-Wei Li wrote:
>>>
>>> It will be very little from my experience. Remember that the dominate
>>> part is the non-bonded force calculation.
>>
>> Well, that's exactly what I tabulate.
>>
>>>
>>> dawei
>>>
>>> On Mon, Jul 19, 2010 at 12:22 PM, ms<devicerandom at gmail.com>    wrote:
>>>>
>>>> Hi,
>>>>
>>>> Do you know where can I find some information on how using tabulated
>>>> potential affects gmx performance, and how? I have to decide how to
>>>> project
>>>> a custom model but I don't want to calculate dozens of tables only to
>>>> find
>>>> that gmx grinds to a halt.
>>>>
>>>> thanks!
>>>> M.
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