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=) 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).
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.cant...@spin.cnr.it <mailto:giovanni.cant...@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 > > > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users