Re: [AMBER-Developers] Short comment in Intel Compilers/Intel Python

From: Scott Le Grand <>
Date: Fri, 25 Jun 2021 12:11:41 -0700

Can you get more specific than RISM and XRay stuff? Is it because of better
OpenMP support? Can you compare that to OpenACC support? I'm genuinely
curious and deeply skeptical of Intel given my 20+ years of one-sided
conversations with them right down to them literally yelling at me for
cheating in the CUDA port when they couldn't beat it with Xeon Phi.

On Fri, Jun 25, 2021 at 11:32 AM David A Case <>

> As some of you may already know: Intel now distributes its compilers for
> free:
> There is an EULA, but I don't see any gotchas in it, not being a lawyer.
> You will need both the Base toolkit and the HPC toolkit. Some preliminary
> notes based on my (limited experience):
> 1. Amber things work for me, both on Linux and OSX (Intel CPU). I can't
> compile cuda with the Intel compilers, since my nvidia toolkit doesn't
> think it is compatible. (I've only tried cuda 10, not yet cuda 11). CPU
> MPI using Intel's MPI stack works, and MKL integrates correctly.
> 2. There are cases with significant speedups using the Intel compilers,
> compared to GCC. I see them in RISM and xray stuff, but that is what I
> have been working on. Intel compilers appear to be quite good at
> implementing OpenMP directives.
> 3. The Intel python installation also works fine. It seems to have
> all the packages Amber needs. Ditching miniconda has not given me any
> problems;
> just point run_cmake to your Intel python executable. I have no clue about
> whether there is any performance enchancement or not, but avoiding
> miniconda
> downloads has some upsides.
> Don't switch just for the sake of switching. But I found the downloads and
> installation to be pretty simple, and the former hassle of purchasing a
> license (or lying about what you are using the software for) is gone. And
> since users will likely being doing this, at least some developers ought to
> be testing with Intel compilers. If nothing else, you'll get some new
> compiler warnings....
> ....dac
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Received on Fri Jun 25 2021 - 12:30:02 PDT
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