This is what I have used, with some success. If you do not have MKL
libraries, you should get
BLAS_LIBS=-llapack -lblas
or something like that
Paolo
On Thu, Apr 15, 2021 at 5:27 PM Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:
> I downloaded the latest development version. Could
Interesting. With degauss = 1.0e-2 I get zero magnetisation, with degauss =
3.1e-3 I get 0.5 Bohr magnetisation. That's a quite small value, IMHO. Is
it normal?
On Thu, 15 Apr 2021 at 14:41, mkondrin wrote:
> On 15.04.2021 15:23, Evgeny Permyakov wrote:
> > Dear QE users! I found that the
I downloaded the latest development version. Could you share the needed
configure options and environment variables that allowed you to get a clean
compilation?
Thank you again,
Giovanni
> On 15 Apr 2021, at 14:50, Giovanni Cantele
> wrote:
>
> It was the lates stable
It was the lates stable (qe-6.7-ReleasePack.tgz).
Where can I find the all needed environment variables?
Thanks,
Giovanni
> On 15 Apr 2021, at 14:44, Paolo Giannozzi wrote:
>
> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele
> mailto:giovanni.cant...@spin.cnr.it>> wrote:
>
> I’m trying to
On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:
I’m trying to compile the latest QE version
>
"latest stable" or "latest development"? GPU support is work in progress
(or maybe "in regress"): don't count on the stable version to support the
latest
Hi all,I’m trying to compile the latest QE version with OpenMP and GPU support. The latest NVIDIA hpc package is in use (nvidia/hpc_sdk/Linux_x86_64/21.3). 4xTesla V100 SXM2 32GB are mounted on the computing node.There are some points that are not clear to me and I would be grateful if someone
On 15.04.2021 15:23, Evgeny Permyakov wrote:
Dear QE users! I found that the calculated magnetic moment of the minimal
cell of LaFe4P12 depends on whether I use occupations=smearing,
specifically I get magnetisation about 2.7 Bohr/cell for occupations=fixed
and zero magnetisation for
Dear QE users! I found that the calculated magnetic moment of the minimal
cell of LaFe4P12 depends on whether I use occupations=smearing,
specifically I get magnetisation about 2.7 Bohr/cell for occupations=fixed
and zero magnetisation for occupations=smearing. Is it normal? Why does it
even
