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
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
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
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 &
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
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.
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
Thanks professor for the reply.
Sorry I have found my mistakes in my input file and it is working nicely in
the new version also.
Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar, India
On Thu, Jun 3, 2021 at 2:14 PM Lorenzo Paulatto
You should provide the output and input files if you want any meaningful advice.
kind regards
--
Lorenzo Paulatto - Paris
On Jun 3 2021, at 9:36 am, SOUMYAKANTA PANDA via users
wrote:
> Hi
>
> I have installed QE version 6.4.1 and am trying to do some vc relaxation. I
> was not able to find
Hi
I have installed QE version 6.4.1 and am trying to do some vc relaxation. I
was not able to find the optimized atomic positions and lattice parameters
in the output file. In the previous versions all the parameters have been
already in the output file but in QE 6.4.1 i was unable to locate it.
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