Re: [AMBER] Question about build Amber20 with Intel compiler 2019

From: David A Case <>
Date: Fri, 17 Dec 2021 10:17:36 -0500

On Tue, Dec 14, 2021, Chen, Guoquan wrote:
> I used to build Amber 20 (Amber Tools, Amber) with Intel compiler 2019
> successfully. My machine is Ubuntu 21.04.

>Now when I try to rebuild it, it always give me error ...

Do you have any ideas about what changed? Is it feasible to see what
happens with Intel 2021? (I don't see any problems with the current Intel
compilers and Ubuntu 21.04, but don't have easy access to older Intel
compilers, especially those before the switch to the oneapi mechanism.)

> ....while compiling boost
>during Amber tools building. (GCC building works fine, intel LLVM based
>ICX works fine for Amber tools (including boost), but I can't build cuda
>with it fpr pmemd)

I'm the person who pushed to have the option for a bundled boost module,
rather than relying on system libraries. In the old days, we had a
significant number of boost-related errors with system libraries, and these
were essentially impossible to debug (at least for mortals.)

The situation may have flipped now, and treating boost as an external
dependency may be more reliable than it used to be. We *do* offer users the
option: add -DFORCE_EXTERNAL_LIBS="boost" to your cmake invocation would
use the system libraries, and avoid compilation of the bundld version.

>BTW, I checked my previous successful building Log with ICC 2019, and also
>from GCC, and found that has_icu builds is always Yes for both.

This maybe useful info to experts, but is beyond my skill-set.

Maybe someone on the list will have a good suggestion. Let's try to see if
someone else can reproduce the problem, or if you continue to have problems
with the more recent Intel compilers.

Thanks for the report....dac

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Received on Fri Dec 17 2021 - 07:30:03 PST
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