Scalability of CHARMM on various architectures

[Jim Phillips]

Hi,

Depending on the features you require, NAMD is compatible with CHARMM and
should scale better, especially on clusters.  New version out soon.

http://www.ks.uiuc.edu/Research/namd/

-Jim


On Wed, 7 Jun 2000 axelsen at axe1.med.upenn.edu wrote:

> 
> 
> 
> 
> We are designing a cluster for which the most important code will be the
> computational chemistry program, CHARMM.  In our preliminary tests on
> an existing cluster, we have confirmed our expectation that interthread 
> communications will be our first bottleneck.  A test run on a typical 
> problem did not scale beyond 4 nodes on a cluster composed of P2-450
> processors and fast ethernet interconnections.  In contrast, the same
> code scales almost perfectly up to at least 12 processors on an SGI-Unix 
> SMP machine.  CHARMM uses PVM.
> 
> I would appreciate contact from anyone who has run CHARMM on a cluster
> and has considered the best way to make this code scale better.  From 
> anyone, I would appreciate general guidance on several issues:
> 
>  * If we go with pentium II/III processors, how far is Myrinet likely to
>    permit us to scale these calculations?
> 
>  * With Myrinet, would alpha nodes tend to scale any better than pentium nodes?
> 
>    (a single 500 MHz alpha processor is about 1.6-fold faster than a 
>     single 450 MHz P2 on a typical problem, but it is about 3-fold the
>     cost.  With this question, I am looking for any additional advantages 
>     of alpha to justify this cost)
> 
>  * Are there differences between different pentium chip sets that will impact
>    this problem?
> 
>  * Is there any advantage to buying dual-processor machines, either alpha
>    or pentium, with respect to scaling?  Any advantage to dedicating one 
>    processor in each dual-box to communications?  If we dedicate processors
>    in this way, would both processors have to have the same clock speed?
> 
> 
> 
> 
> ------------- axe at pharm.med.upenn.edu -----------------
>                                                        
> Paul H. Axelsen               ....   ....  .   .  .   .
> Department of Pharmacology    .   .  .     ..  .  ..  .
> University of Pennsylvania    ....   ...   . . .  . . .
> 3620 Hamilton Walk            .      .     .  ..  .  ..
> Philadelphia, PA 19104-6084   .      ....  .   .  .   .
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