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

[Paolo Giannozzi]

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.cantele at spin.cnr.it> wrote:

> 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> 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>
>> 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> wrote:
>>
>> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <
>> 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)
>> users mailing list users at lists.quantum-espresso.org
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>>
>>
>> _______________________________________________
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>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> _______________________________________________
>> 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
>
>
>
> --
> 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
>
>
> _______________________________________________
> 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



-- 
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
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