Re: [QE-users] [QE-GPU] Performance of the NGC Container

Hi Jonathan, Thanks for your message and apologies for the late reply, as Paolo mentioned, the GPU version should never be slower than the CPU one except if it calls routines which are not implemented (fortunately the one you talked about has been implemented recently). * CUDA-aware MPI i

Re: [QE-users] [QE-GPU] compilation with SDK 21.5 and CUDA 11.4

On Fri, Jul 16, 2021 at 5:50 PM Marcelo Falcão de Oliveira via users < users@lists.quantum-espresso.org> wrote: > checking whether Fortran compiler accepts -Mcuda=cuda11.4... no > Apparently there is no 11.4 CUDA toolkit in your SDK (see here: https://docs.nvidia.com/hpc-sdk/hpc-sdk-release-note

[QE-users] [QE-GPU] compilation with SDK 21.5 and CUDA 11.4

Dear QE users, I'm trying to compile pw.x with SDK 21.5 and CUDA toolkit 11.4 regarding 2 Tesla K20c gpus (Intel Xeon E5-2650 processors). I know the gpuss and packages are working because I was able to compile lammps with them and it works. I have also compiled the test examples provided by

[QE-users] Ionic Polarization calculation in Quantum Espresso

Hello, QE Users, I am using Quantum Espresso v6.7 and having some issues with berry phase calculation to find ferroelectric polarization. I cannot find the significance of using mod 2 for ionic polarization calculation. Let's take BaTiO3 as an example. For non-centrosymmetric BaTiO3, the ionic

Re: [QE-users] Error received when applying non-hydrostatic pressure at vc-relax

On 16.07.2021 10:59, Arif Emre Yarimbiyik wrote: Hi, I am trying to calculate the electronic structure of semiconducting crystals such as GaAs under pressure. The flow that I am applying is: - optimize the geometry with vc-relax, where I enter the desired pressure at 'press' - use the resulting

[QE-users] Bilayer graphene scf input file

Hi , I want to create a scf input file for bilayer graphene. But when I run it convergence is not achieved, it shows error. Can anyone give an example on bilayer graphene input file? Thanks. Regards Henna ___ Quantum ESPRESSO is supported by MaX (www.ma

[QE-users] Error received when applying non-hydrostatic pressure at vc-relax

Hi, I am trying to calculate the electronic structure of semiconducting crystals such as GaAs under pressure. The flow that I am applying is: - optimize the geometry with vc-relax, where I enter the desired pressure at 'press' - use the resulting structure at electronic band structure calculation