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

From: Scott Brozell <>
Date: Fri, 25 Jun 2021 20:41:12 -0400


Dave, what intel version did you install ?
(Note that recent intel versioning/naming has introduced a discontinuity;
previously, the version, eg, 19.0.x, was aligned with the file path, eg
/opt/intel/bla_2019.blabla. But that is no longer the case, eg, parallel
studio/oneapi update 4 is 19.1.3 with paths ...2020.4.)

FWIW, we have long designated intel compiler built amber as the first
choice at OSC; and before that (many many moons ago) it was PGI. So
i routinely build and test with non-gnu.

Here's our latest:
icc version (gcc version 9.1.0 compatibility)
Jun 25 8:22:21pm pitzer-login 411$ ~ icc -V
Intel(R) C Intel(R) 64 Compiler for applications running on Intel(R) 64, Version Build 20200925_000000
Copyright (C) 1985-2020 Intel Corporation. All rights reserved.


On Fri, Jun 25, 2021 at 12:11:41PM -0700, Scott Le Grand wrote:
> 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 <>
> wrote:
> > 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....

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Received on Fri Jun 25 2021 - 18:00:02 PDT
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