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

Fri Jun 4 00:26:11 CEST 2021

Ye,

Thanks for your advice on this matter.

All of this is running on my personal workstation. All of these calculations were run today and I compiled everything myself so I don't think that this should be caused by some environmental factor.  I will look into contacting intel's support then and see if they can provide any advice on how to proceed.

Once again, thanks for your help.

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 5:18 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Compiling with Intel's OneAPI - Parallel Performance Issues

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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Ye Luo <xw111luoye at gmail.com<mailto:xw111luoye at gmail.com>>
Sent: Thursday, June 3, 2021 4:58 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org<mailto: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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Ye Luo <xw111luoye at gmail.com<mailto:xw111luoye at gmail.com>>
Sent: Thursday, June 3, 2021 4:22 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org<mailto: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<mailto: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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