Re: [AMBER] Current opinions on compilers

From: case <>
Date: Fri, 21 Jan 2011 09:50:37 -0500

On Fri, Jan 21, 2011, Brent Krueger wrote:
> So, what does everyone think about Intel vs. Pathscale vs PGI vs. (other)
> these days, especially with regard to the growing use of GPUs.

I'll say a few points, and others can chime in as well.

1. The Amber developers mostly test with gnu and intel compilers. We have
    fewer and fewer people testing against Pathscale or PGI. (You may infer
    that we have little evidence of any advantage in using Pathscale or PGI.)

2. Intel compilers will give faster code than gnu, but the differences
    are not all that great for most types of Amber jobs. I suspect most users
    would be best off by just using GNU compilers that are probably already
    installed on their machines. Buying Intel compilers could be a win if
    you plan many long simulations (running weeks or months).

3. If you are interested in Intel compilers, and are considering the academic
    (free) versions, please read the license restrictions carefully. Most
    Amber users in academic environments do *not* qualify for the "personal,
    academic" Intel license.

4. For GPUs, my understanding(?) is that gnu vs. Intel is really unimportant.
    The GPU stuff is compiled with Nvidia's compilers, and I think it makes
    little difference which compiler is used for the CPU part, which is only
    a minor component. [Experts: please correct me if I am wrong here.]


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Received on Fri Jan 21 2011 - 07:00:04 PST
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