Re: [QE-users] Help on QE + GPU + OpenMP compilation

With Paolo’s environmental variables, combined with Pietro’s suggestion --with-cuda=yes --enable-cuda-env-check=no (even though I cannot understand why the CUDA environment check fails if the CUDA libraries are there) everything works fine! I’m able to run the development version on GPUs, and

Re: [QE-users] Help on QE + GPU + OpenMP compilation

  15.04.2021, 15:45, "Paolo Giannozzi" :On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele 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

Re: [QE-users] Help on QE + GPU + OpenMP compilation

If you have "modules", you may try this: /opt/nvidia/hpc_sdk/modulefiles/nvhpc/21.3 Paolo On Fri, Apr 16, 2021 at 10:33 AM Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Thank you, I’m working with your input variables and the latest > DEVELOPMENT version downloaded yesterday. > >

Re: [QE-users] Help on QE + GPU + OpenMP compilation

Dear Giovanni, the missing library comes with the cuda driver. If you believe your workstation is correctly setup, you may want to try these options --with-cuda=yes --enable-cuda-env-check=no to ignore problems with the CUDA environment. Best, Pietro On 4/16/21 10:32 AM, Giovanni

Re: [QE-users] Help on QE + GPU + OpenMP compilation

Thank you, I’m working with your input variables and the latest DEVELOPMENT version downloaded yesterday. There should be something wrong with configure. The error I’m facing is configure: error: in `/home/cantele/q-e-develop': configure: error: Couldn't find libcuda See `config.log' for more

Re: [QE-users] Help on QE + GPU + OpenMP compilation

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

Re: [QE-users] Help on QE + GPU + OpenMP compilation

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

Re: [QE-users] Help on QE + GPU + OpenMP compilation

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

Re: [QE-users] Help on QE + GPU + OpenMP compilation

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

[QE-users] Help on QE + GPU + OpenMP compilation

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