AW: Two GPU-based workstation

From: Norman Geist (
Date: Tue Oct 29 2013 - 04:13:17 CDT

I have no idea what you guys are talking about, but:


1. You don't need SLI

2. Just plug in the two gpus into your workstation

3. Run namd and specify +devices to select the GPU(s) you want to use.

4. You are able to run multiple simulations, but as you have only one
CPU socket, this will slow down the simulations cause of shared

Memory bandwidth and anyway shared PCIE bus.

5. You can of course run one simulation using all the cores and both
GPUs simultanously, what is the best scenario here IMHO.


What exactly is your question?


Norman Geist.


Von: [] Im Auftrag
von Shubhra Ghosh Dastidar
Gesendet: Dienstag, 29. Oktober 2013 07:53
An: James Starlight
Cc: Namd Mailing List
Betreff: Re: namd-l: Two GPU-based workstation


In our machines (with two GPus) we noticed that one NAMD job can use one
one GPU at a time. If there are are two GPUs then it can use GPU-1 for
sometime and later it can use GPU-2 and can wsitch betwene two randomly,
unless you specify which GPU is to be used. So you can run Two NAMD jobs in
two GPUs in the same workstation.

Shubhra Ghosh Dastidar

Dr. Shubhra Ghosh Dastidar
Assistant Professor

Centre of Excellence in Bioinformatics

Bose Institute

P-1/12 C.I.T. Scheme VII-M, Kolkata 700 054, India

Phone: +91-33-23554766, Ext. 332, Fax: +91-33-2355 3886




On Tue, Oct 29, 2013 at 10:59 AM, James Starlight <>

Dear Namd users!

Curently I've building new desctop workstation for MD simyulation in Namd
consisted of 2 Titan GPU and signgle i7 cpu.

I've almost finished this workstation- the only thing is the monting of the
2 GPUs. I wounder to know what the most efficasy interface (for instance SLI
or direct GPUs insertion to the PCIs ) for the both GPU for such worktation
would be assuming that I'd like to use both GPUs during my MD runs?

Thanks for help,



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