[QE-users] Compiling with Intel's OneAPI - Parallel Performance Issues

[Ye Luo]

This time OneAPI runs faster. The ifort in OneAPI should be very similar to
the one in previous parallel studio releases.
I think the performance difference is from your machine. Neither QE nor the
compiler plays anything here.
Ye
===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory


On Thu, Jun 3, 2021 at 4:46 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu>
wrote:

> Hello,
>
> 1) Ah, I did not notice that.  I generally suppress I/O for test jobs but
> one I did a followup phonon calculation to test timings on that so I/O was
> turned on.  The timing difference persists regardless of the I/O and also
> persisted into the phonon calculation (1hr//1.5hr roughly)
>
> 2) I have run it multiple times and timing is reproducible.  Timing issue
> exists in ph.x as well as mentioned above.  I have 16 physical cores and 32
> hyperthreads.
>
> 3) I have run with mpirun -np 1 which is what I think 1 MPI rank means.
> The cpu/wall timings are much more consistent, but I must confess that I am
> not experienced enough to understand what this result indicates is causing
> my issue.
>
> Thanks,
> Brad
>
> --------------------------------------------------------
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of Ye
> Luo <xw111luoye at gmail.com>
> *Sent:* Thursday, June 3, 2021 4:22 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] Compiling with Intel's OneAPI - Parallel
> Performance Issues
>
> Hi Brad,
> 1. Your output files differ. One says 'Writing output data file
> ./pwscf.save' one doesn't. Does one have I/O and one doesn't?
> 2. Your simulation so small and also you are running 16 MPI ranks, so
> largely exercising MPI overhead. Run it a couple times and see if the
> timing is reproducible. Does your machine have 16 physical cores or 8 cores
> 16 hyperthreads?
> 3. To validate it is actually a compiler regression, run with 1 MPI rank
> and compare the timing.
>
> Ye
> ===================
> Ye Luo, Ph.D.
> Computational Science Division & Leadership Computing Facility
> Argonne National Laboratory
>
>
> On Thu, Jun 3, 2021 at 3:36 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu>
> wrote:
>
> Hello Users,
>
> I have a working QE6.7 install built with Intel's Parallel Studios from
> 2020.  I want to compile the d3q code but I have found that my parallel
> studios license is expired, and I must switch to Intel's new OneAPI
> distribution to continue using ifort, icc etc.  I have configured
> everything in the same way as with the parallel studios version, including
> using the same make.inc file, but my parallel performance is very poor when
> using the OneAPI version.
>
> Attached are my make.inc file that I used for both compiles and an example
> output file  using pw.x compiled with parallel studios and OneAPI. The
> parallel studios calculation had a CPU//wall time of 5.89s//5.97s but the
> OneAPI version has almost a 50% performance loss and shows times of
> 5.92s//8.71s.  Both were made using the same inputs.
>
> Has anyone had experience compiling with the new OneAPI versions of
> things?  Have I missed some small but important change in how the libraries
> are linked now?
>
> Thanks,
> Brad
>
> --------------------------------------------------------
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
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