On Thu, Apr 19, 2018, Niel Henriksen wrote:
>
> I'm seeing an error (attached) for compiling AmberTool18 cpptraj with Intel
> 16.0.4 on RHEL 6.9.
>
> The problem seems confined to Ewald_ParticleMesh.cpp and appears to be
> related to C++11. If I configure cpptraj with "-noc++11", it completes
> without an error.
Thanks for the note. I'm somewhat surprised, since we checked Intel16
compilers before the release, although most testing was on Intel17 and
Intel18 varieties.
That said, the Ewald_ParticleMesh code in cpptraj is pretty new. We'll
work on getting an update prepared to address the issue you raise.
Generally speaking, Intel compilers cause Amber developers to lose sleep
and get many new grey hairs. The working environment, optimization
problems and lack of compatibility seem to change with each version.
Most users (and I understand that you, Niel, don't fall into this
category) should stick with gnu compilers, unless they know they will
be running lots of long CPU computations where the (modest) speed gains from
commercial compilers will add up to be worth the pain.
...thx...dac
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Received on Fri Apr 20 2018 - 05:00:05 PDT
