[QE-users] Quantum-ESPRESSO test run using GPU

[Giovanni Cantele]

Hi Pietro, I thank you for your advice. The confusion arises because I downloaded and compiled
the NEW GPU code, but within the execution script specified the executable of an old 5.4.0 version with the
old plugin, I compiled several weeks ago. Now pw.x is able to start! 

Thank a lot!

    Giovanni


PS as far as the compiler is concerned, openmp i bundled with the PGI compiled and the coda version 8.0 included therein
is exactly what I used.

> On 13 Mar 2018, at 00:10, Pietro Bonfa' <pietro.bonfa at fis.unipr.it> wrote:
> 
> Dear Dr. Cantele,
> 
> which of the two GPU enabled versions of QE are you testing?
> I'm a bit confused by your error message. A quick google search pointed
> me to the old qe-gpu-plugin
> (https://github.com/fspiga/qe-gpu-plugin/search?utf8=%E2%9C%93&q=something+went+wrong+inside+query_gpu_specs&type= <https://github.com/fspiga/qe-gpu-plugin/search?utf8=%E2%9C%93&q=something+went+wrong+inside+query_gpu_specs&type=>)
> developed by Filippo Spiga, but the script in the benchmark repository
> that you are considering targets the new porting developed by NVidia and
> Spiga (https://github.com/fspiga/qe-gpu <https://github.com/fspiga/qe-gpu>).
> 
> If you want to try the new version I suggest to use the openmpi bundled
> with the PGI compiler and run with 1 MPI process per GPU.
> 
> Kind regards,
> Pietro Bonfa'
> 
> 
> On 03/12/2018 03:50 PM, Giovanni Cantele wrote:
>> Dear all,
>> 
>> I would like to test Quantum-ESPRESSO using GPU. I think I’m not
>> properly executing the running command, because I encounter errors like:
>> 
>> *** ERROR *** something went wrong inside query_gpu_specs! (rank
>> 0)-------------------------------------------------------
>> Primary job  terminated normally, but 1 process returned
>> a non-zero exit code. Per user-direction, the job has been aborted.
>> ———————————————————————————
>> 
>> 
>> These are my system specifications:
>> i) version: qe-gpu-1.0
>> ii) compiler: pgf90 17.10-0 64-bit 
>> iii) OpenMPI 3.0.0 compiled with options: ./configure FC=pgfortran
>> CC=pgcc CXX=pg++ —with-cuda=/opt/pgi/linux86-64/2017/cuda/8.0
>> 
>> I’m trying to run the AUSURF112 test, downloaded from the
>> benchmark https://github.com/romerojosh/qe-gpu-benchmarks using the
>> included run.sh.
>> Probably I’m misunderstanding the parameters included therein.
>> 
>> My small system is composed by two CPUS with 16 cores each, and one
>> NVIDIA Quadro P4000 GPU.
>> 
>> Could you please advise me about how to set the parameters within run.sh?
>> 
>> #!/bin/bash
>> export QE_EXE=/home/cantele/CODES/Quantum-ESPRESSO/qe-5.4.0-GPU/bin/pw-gpu.x
>> if [ -z "${QE_EXE}" ]; then echo "ERROR: Please export QE_EXE before
>> running script." ; exit; fi
>> 
>> # QE run parameters
>> NGPU=1
>> NPOOL=2
>> 
>> # Node-specific parameters
>> GPU_PER_SOCKET=2
>> CORES_PER_SOCKET=16
>> 
>> NCORE_PER_RANK=$((${CORES_PER_SOCKET}/${GPU_PER_SOCKET}))
>> 
>> export OMP_NUM_THREADS=${NCORE_PER_RANK}
>> export MKL_NUM_THREADS=${NCORE_PER_RANK}
>> 
>> /opt/openmpi/Portland/17.10/bin/mpirun -np ${NGPU} --map-by
>> ppr:${GPU_PER_SOCKET}:socket ${QE_EXE} -input ../pw.in -npool ${NPOOL}
>> | tee output_${NGPU}GPU_${NPOOL}POOL.txt
>> 
>> 
>> 
>> I thank you in advance,
>> 
>>     Giovanni
>> 
>> -- 
>> 
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it> <mailto:giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>>
>> Phone: +39 081 676910
>> Skype contact: giocan74
>> 
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 <http://www.researcherid.com/rid/A-1951-2009>
>> Web page: http://people.fisica.unina.it/~cantele <http://people.fisica.unina.it/~cantele>
>> 
>> 
>> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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