Dear Iurii,
As per our previous conversation, I am running my Fe3O4 case with nbnd and
without nbnd. It seems that calculations without nbnd is running file
(second self-consistent calculations has finished based on U+V from 1st
SCF) but with nbnd, I see HP calculations are not converging for
Thank you Oliviero Andreusii.
I already tried execstack however, segmentation fault issue with smearing
still exists.
Ken
On Mon, Nov 29, 2021 at 1:01 PM Andreussi, Oliviero <
oliviero.andreu...@unt.edu> wrote:
> I am not sure the bug solution is easy to find, here are the details
> (thanks to
I am not sure the bug solution is easy to find, here are the details (thanks to
Edan Bainglass): you need to install exectstack
sudo apt-get install execstack
And apply it to the QE executables:
sudo execstack -s “path-to-executable”
Where path-to-executable points to the relevant QE
Thank you Oliviero Andreussi. This makes sense. I am indeed using WSL. I'll
look into this.
Ken
On Mon, Nov 29, 2021, 12:04 PM Andreussi, Oliviero <
oliviero.andreu...@unt.edu> wrote:
> In case you are trying to run QE-6.8 under windows using gfortran and WSL,
> there is a known bug of gfortran
In case you are trying to run QE-6.8 under windows using gfortran and WSL,
there is a known bug of gfortran under WSL that only affects 6.8 when running
smearing calculations. The solution is reported in the QE wiki.
Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of
Context: I encountered this error way back in 2016-2017.
If this is your first time to encounter this issue after compiling QE, it
is more likely that there were errors thrown during compilation (you may
need to check the compilation logs)
or you can run QE (*pw.x*) in debug mode to see more
Good day! I Need help with the segmentation fault encountered while running
examples in Tutorial 2016 in QE 6.8. The file is Tutorial 2016 >
DAY1-TOTAL_ENERGY > PART 4. This is the one for aluminum.
In the part of an scf input file, I noticed that
.
.
occupations='smearing'
Results to
Hi,
Just to share.
I had a similar situation years ago (2016-2017) where I had to do
benchmarking with and without a GPU. I had to compile two versions of
PWsfc, *pw.x* and *pw-gpu.x*. I am not sure if they had changed a lot since
then.
On Sun, Nov 28, 2021 at 10:10 PM Anson Thomas
wrote:
>
Dear QE experts,
I have installed QE 6.8 with GPU acceleration (Ubuntu 18.04.5 LTS
(GNU/Linux 4.15.0-135-generic x86_64, Processor: Intel Xeon Gold 5120 CPU
2.20 GHz (2 Processor) RAM: 96 GB Graphics Card: NVIDIA Quadro P5000 (16
GB)).
For some pw.x calculations, however, I desire to not use the
