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

[Pietro Bonfa']

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 Cantele 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 
>> <mailto: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
>>>>
>>>>     _______________________________________________
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>>>>     <https://lists.quantum-espresso.org/mailman/listinfo/users>>>>
>>>     _______________________________________________
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>>     _______________________________________________
>>     Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>>     <http://www.max-centre.eu/>>>     users mailing list users at lists.quantum-espresso.org
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>>
>>
>> -- 
>> 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 
>> <http://www.max-centre.eu/>>> users mailing list users at lists.quantum-espresso.org 
>> <mailto:users at lists.quantum-espresso.org>
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>> <https://lists.quantum-espresso.org/mailman/listinfo/users>> 
> 
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