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

[Giovanni Cantele]

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 details

If I look within config.log it tries to make the following compilation:
pgcc -o conftest -g -O2   conftest.c -lcuda   -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda -lcudart -lcublas -lcufft  >&5

And indeed, at the end, the summary of the variables reports, among the others:
CUDA_LDLIBS=' -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda -lcudart -lcublas -lcufft’

However, /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 does NOT contain libcufft, libcublas but only libcudart. The former are within /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/REDIST/math_libs/11.2/lib64/
but it seems that configure does not look through all the directories in LD_LIBRARY_PATH.

Is that possible?

Thanks in any case, I’ll let you know if I manage to solve those issues.

Giovanni

> On 15 Apr 2021, at 22:22, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> 
> 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.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>> wrote:
> 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 <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>> wrote:
>> 
>> 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 <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>> wrote:
>>> 
>>> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at 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 compiler. 
>>>  
>>> I can tell you for sure that with a correct nvidia hpc_sdk 21.3 installation + all needed environment variables defined + all needed configure options (+ MKL libraries: I don't trust too much blas and lapack from the nvidia compiler) the latest development version compiles and works.
>>> 
>>> Paolo
>>> -- 
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>> 
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <http://www.max-centre.eu/>)
>>> users mailing list users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>
>>> https://lists.quantum-espresso.org/mailman/listinfo/users <https://lists.quantum-espresso.org/mailman/listinfo/users>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <http://www.max-centre.eu/>)
>> users mailing list users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/users <https://lists.quantum-espresso.org/mailman/listinfo/users>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <http://www.max-centre.eu/>)
> users mailing list users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users <https://lists.quantum-espresso.org/mailman/listinfo/users>
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> <cuda.txt>_______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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