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

Fri Jun 4 00:18:30 CEST 2021

I mean there seem to be not OneAPI/parallel studio related and not
QE-related factors which may affect the code performance.
1. turbo frequency, CPU power management. Your two runs may have different
timing due to different frequency. The first one heats up a lot and the
second one decide not to run at max turbo frequency.
2. the node may be shared with others and there are other things running.
Probably you have the best knowledge of your machine.

If you really think OneAPI has regression, you may contact Intel support as
they should care about their product.
Ye
===================
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory

On Thu, Jun 3, 2021 at 5:07 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu>
wrote:

> Ye,
>
> I am not quite sure what you mean by the difference being from my
> machine.  Do you suspect that there is something in the new OneAPI version
> that does not work well with my specific hardware that was not present in
> the Parallel Studios release?
>
> 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 4:58 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] Compiling with Intel's OneAPI - Parallel
> Performance Issues
>
> 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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