<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I would like to test Quantum-ESPRESSO using GPU. I think I’m not properly executing the running command, because I encounter errors like:</div><div class=""><br class=""></div><div class="">*** ERROR *** something went wrong inside query_gpu_specs! (rank 0)-------------------------------------------------------<br class="">Primary job terminated normally, but 1 process returned<br class="">a non-zero exit code. Per user-direction, the job has been aborted.<br class="">———————————————————————————</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">These are my system specifications:</div><div class="">i) version: qe-gpu-1.0</div><div class="">ii) compiler: pgf90 17.10-0 64-bit </div><div class="">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</div><div class=""><br class=""></div><div class="">I’m trying to run the AUSURF112 test, downloaded from the benchmark <a href="https://github.com/romerojosh/qe-gpu-benchmarks" class="">https://github.com/romerojosh/qe-gpu-benchmarks</a> using the included run.sh.</div><div class="">Probably I’m misunderstanding the parameters included therein.</div><div class=""><br class=""></div><div class="">My small system is composed by two CPUS with 16 cores each, and one NVIDIA Quadro P4000 GPU.</div><div class=""><br class=""></div><div class="">Could you please advise me about how to set the parameters within run.sh?</div><div class=""><br class=""></div><div class="">#!/bin/bash<br class="">export QE_EXE=/home/cantele/CODES/Quantum-ESPRESSO/qe-5.4.0-GPU/bin/pw-gpu.x<br class="">if [ -z "${QE_EXE}" ]; then echo "ERROR: Please export QE_EXE before running script." ; exit; fi<br class=""><br class=""># QE run parameters<br class="">NGPU=1<br class="">NPOOL=2<br class=""><br class=""># Node-specific parameters<br class="">GPU_PER_SOCKET=2<br class="">CORES_PER_SOCKET=16<br class=""><br class="">NCORE_PER_RANK=$((${CORES_PER_SOCKET}/${GPU_PER_SOCKET}))<br class=""><br class="">export OMP_NUM_THREADS=${NCORE_PER_RANK}<br class="">export MKL_NUM_THREADS=${NCORE_PER_RANK}<br class=""><br class="">/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</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">I thank you in advance,</div><div class=""><br class=""></div><div class=""> Giovanni</div><div class=""><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: http://www.researcherid.com/rid/A-1951-2009<br class="">Web page: http://people.fisica.unina.it/~cantele<br class=""></div>
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