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

[Giovanni Cantele]

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 <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
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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