<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="">Hi Pietro, I thank you for your advice. The confusion arises because I downloaded and compiled<div class="">the NEW GPU code, but within the execution script specified the executable of an old 5.4.0 version with the</div><div class="">old plugin, I compiled several weeks ago. Now pw.x is able to start! </div><div class=""><br class=""></div><div class="">Thank a lot!</div><div class=""><br class=""></div><div class=""> Giovanni</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">PS as far as the compiler is concerned, openmp i bundled with the PGI compiled and the coda version 8.0 included therein</div><div class="">is exactly what I used.<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 13 Mar 2018, at 00:10, Pietro Bonfa' <<a href="mailto:pietro.bonfa@fis.unipr.it" class="">pietro.bonfa@fis.unipr.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Dear Dr. Cantele,</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">which of the two GPU enabled versions of QE are you testing?</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">I'm a bit confused by your error message. A quick google search pointed</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">me to the old qe-gpu-plugin</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">(</span><a href="https://github.com/fspiga/qe-gpu-plugin/search?utf8=%E2%9C%93&q=something+went+wrong+inside+query_gpu_specs&type=" style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://github.com/fspiga/qe-gpu-plugin/search?utf8=%E2%9C%93&q=something+went+wrong+inside+query_gpu_specs&type=</a><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">)</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">developed by Filippo Spiga, but the script in the benchmark repository</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">that you are considering targets the new porting developed by NVidia and</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Spiga (</span><a href="https://github.com/fspiga/qe-gpu" style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://github.com/fspiga/qe-gpu</a><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">).</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">If you want to try the new version I suggest to use the openmpi bundled</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">with the PGI compiler and run with 1 MPI process per GPU.</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Kind regards,</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Pietro Bonfa'</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">On 03/12/2018 03:50 PM, Giovanni Cantele wrote:</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><blockquote type="cite" style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Dear all,<br class=""><br class="">I would like to test Quantum-ESPRESSO using GPU. I think I’m not<br class="">properly executing the running command, because I encounter errors like:<br class=""><br class="">*** ERROR *** something went wrong inside query_gpu_specs! (rank<br class="">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="">———————————————————————————<br class=""><br class=""><br class="">These are my system specifications:<br class="">i) version: qe-gpu-1.0<br class="">ii) compiler: pgf90 17.10-0 64-bit <br class="">iii) OpenMPI 3.0.0 compiled with options: ./configure FC=pgfortran<br class="">CC=pgcc CXX=pg++ —with-cuda=/opt/pgi/linux86-64/2017/cuda/8.0<br class=""><br class="">I’m trying to run the AUSURF112 test, downloaded from the<br class="">benchmark <a href="https://github.com/romerojosh/qe-gpu-benchmarks" class="">https://github.com/romerojosh/qe-gpu-benchmarks</a> using the<br class="">included run.sh.<br class="">Probably I’m misunderstanding the parameters included therein.<br class=""><br class="">My small system is composed by two CPUS with 16 cores each, and one<br class="">NVIDIA Quadro P4000 GPU.<br class=""><br class="">Could you please advise me about how to set the parameters within run.sh?<br class=""><br 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 "${QE_EXE}" ]; then echo "ERROR: Please export QE_EXE before<br class="">running script." ; exit; fi<br class=""><br class=""># QE run parameters<br class="">NGPU=1<br class="">NPOOL=2<br class=""><br class=""># Node-specific parameters<br class="">GPU_PER_SOCKET=2<br class="">CORES_PER_SOCKET=16<br class=""><br class="">NCORE_PER_RANK=$((${CORES_PER_SOCKET}/${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 ${NGPU} --map-by<br class="">ppr:${GPU_PER_SOCKET}:socket ${QE_EXE} -input ../pw.in -npool ${NPOOL}<br class="">| tee output_${NGPU}GPU_${NPOOL}POOL.txt<br class=""><br class=""><br class=""><br class="">I thank you in advance,<br class=""><br class=""> <span class="Apple-converted-space"> </span>Giovanni<br class=""><br 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="">e-mail:<span class="Apple-converted-space"> </span><a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><span class="Apple-converted-space"> </span><<a href="mailto:giovanni.cantele@spin.cnr.it" class="">mailto:giovanni.cantele@spin.cnr.it</a>><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID:<span class="Apple-converted-space"> </span><a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page:<span class="Apple-converted-space"> </span><a href="http://people.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""><br class=""><br class=""><br class="">_______________________________________________<br class="">users mailing list<br class=""><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""><br class=""></blockquote><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">users mailing list</span><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Menlo-Regular; font-size: 11px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><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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