Dear users,
I have been trying to collect and merge .dvscf files from a grid example of
ph.x and combine these files into a single file (like it was created from
serial single job).
So far I have little success on this. I searched on the mailing list and it
seems that the similar question
Dear users,
I am running into a new problem while trying to perform a calculation on a
2D slab consisting of 4 unit cells in the z-direction with an additional
molecule on top of an under-coordinated surface atom.
When I try to run the code (in serial mode just for checking), I get this
Dear Pietro,
Thank you very much. Is this implementation restricted to Nvidia GPUs?
Best regards,
Michal
On Tue, 9 Jul 2019 at 19:14, Pietro BONFA' wrote:
> Dear Michal,
>
> I will hopefully be able to share some new benchmarking results in the
> wiki soon, but for the time being the most
Dear Michal,
I will hopefully be able to share some new benchmarking results in the
wiki soon, but for the time being the most accurate estimate is in this
presentation:
https://on-demand.gputechconf.com/gtc-eu/2018/pdf/e8340-porting-quantum-espresso-to-gpu-accelerated-systems.pdf
.
In the
Yes!
Il mar 9 lug 2019, 13:39 Michal Krompiec ha
scritto:
> Hi Fabrizio,
> Thanks. Do you mean replacing this: (lines 466-475)
>IF(DoLoc) then
> !$omp parallel do collapse(3) default(shared)
> firstprivate(npol,nrxxs,nkqs,ibnd_buff_start,ibnd_buff_end)
> private(ir,ibnd,ikq,ipol)
> DO
Hi Fabrizio,
Thanks. Do you mean replacing this: (lines 466-475)
IF(DoLoc) then
!$omp parallel do collapse(3) default(shared)
firstprivate(npol,nrxxs,nkqs,ibnd_buff_start,ibnd_buff_end)
private(ir,ibnd,ikq,ipol)
DO ikq=1,SIZE(locbuff,3)
DO ibnd=1, x_nbnd_occ
DO
Hello,
if you put the loop at line 467 of PW/src/exx.f90 inside an
'IF(gamma_only)', the segfault should disappear. I'm just checking if that
is the only fix needed.
Fabrizio
On Tue, Jul 9, 2019 at 12:27 PM Michal Krompiec
wrote:
> I got a similar segfault using a fresh installation of QE
I got a similar segfault using a fresh installation of QE 6.4.1, on a
different HPC, this time with Intel 2018 compilers and ELPA, with the same
input file and pseudos (SG15) as previously.
I noticed that my molecule is a bit too high in the simulation cell (vs.
the potential added by
