On Tue, Jan 23, 2018, Patrice Peterson wrote:
>
> I'm trying to build Amber16+AT17 on CentOS 7.4.1708 with Intel Parallel Studio
> XE 2018.1. I have applied the patches that were supposed to fix the problem w/
> r/t Intel compilers and CentOS 7.4's glibc version [1].
I know this is a long-delayed reply! None of the main Amber developers
happened to have access to the 2018 Intel compilers until recently.
>
> The build goes through fine, but I'm seeing lots of failures in the test
> suite. I've decided to start with the AMD pmemd tests because they segfault.
> Interestingly, the segfaults go away when I:
>
> a) change PMEMD_FOPTFLAGS from using -O3 to -O1, or
> b) remove "-ipo" from PMEMD_FOPTFLAGS.
We're working on trying to get as many things as possible to work with
the Intel 2018 compiler, but it is a tough slog. Almost certainly, one
will have to wait for the Amber18 release (coming soon) for any real
support, and it doesn't look feasible to try to backport changes to
Amber16.
[General notes about compilers and Amber: (a) the performance advantage
for using Intel or PGI compilers vs. gnu are noticeable but not all that
great; (b) most of our recent work on pushing performance has been using
GPU's, where all the real work is done by nvcc (Nvidia's compiler), and
we recommend using gnu compilers for the CPU part; (c) better CPU
parallel codes, with specific options of modern Intel features like MIC,
are coming soon.]
...thanks....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 09 2018 - 06:30:06 PDT
