<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Trinh,<div class=""><br class=""></div><div class="">as reported in the README file, QE-GPU is a "plugin-like" type or package. A patch needs to be applied to QE old versions based on the combination QE & QE-GPU. It sounds obvious to me (but I will make the statement clear in the future release) that if you are using QE 5.1.2 and QE-GPU v14.10 then you do not need a patch. Just follow few simple instructions. If you are interested to run QE 5.1.2 and play with GPU support, everything you need is v14.10.0. It will work.</div><div class=""><br class=""></div><div class="">As proof, here the steps I just did on a machine I have in Italy.</div><div class=""><br class=""></div><div class=""><font face="Andale Mono" class="">wget <a href="http://qe-forge.org/gf/download/frsrelease/185/753/espresso-5.1.2.tar.gz" class="">http://qe-forge.org/gf/download/frsrelease/185/753/espresso-5.1.2.tar.gz</a><br class="">tar zxvf espresso-5.1.2.tar.gz<br class="">wget <a href="https://github.com/fspiga/QE-GPU/archive/v14.10.0.tar.gz" class="">https://github.com/fspiga/QE-GPU/archive/v14.10.0.tar.gz</a><br class="">tar zxvf v14.10.0.tar.gz<br class="">mv QE-GPU-14.10.0/GPU espresso-5.1.2/<br class="">cd espresso-5.1.2/GPU/<br class="">module load cuda/6.5<br class="">cd GPU/<br class="">./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=sm_35 --with-cuda-dir=${CUDA_INSTALL_PATH} --without-magma --with-phigemm --without-scalapack<br class="">cd ..<br class="">make -f Makefile.gpu -j4 pw-gpu</font></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Compilation finished correctly, the executable pw-gpu.x is placed under bin/</div><div class=""><br class=""><font face="Andale Mono" class="">$ ldd bin/pw-gpu.x<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>linux-vdso.so.1 => (0x00007fff423f9000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libmkl_gf_lp64.so => /home/fspiga/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007fe53cea2000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libmkl_gnu_thread.so => /home/fspiga/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64/libmkl_gnu_thread.so (0x00007fe53c345000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libmkl_core.so => /home/fspiga/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64/libmkl_core.so (0x00007fe53ae17000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libcublas.so.6.5 => /opt/cuda/6.5/lib64/libcublas.so.6.5 (0x00007fe539375000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libcufft.so.6.5 => /opt/cuda/6.5/lib64/libcufft.so.6.5 (0x00007fe536950000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libcudart.so.6.5 => /opt/cuda/6.5/lib64/libcudart.so.6.5 (0x00007fe536700000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007fe5363d3000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fe5360cc000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fe535ebd000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fe535ca7000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fe535a88000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fe5356c3000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fe5354bf000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fe5352b6000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fe534fb2000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fe534d75000)<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span>/lib64/ld-linux-x86-64.so.2 (0x00007fe53d5c6000)</font></div><div class=""><br class=""></div><div class="">An important note: if you are working on a version of QE that has been heavily customized, I do not guarantee that QE-GPU will work. To discuss such scenario, better if you contact me privately.</div><div class=""><br class=""></div><div class="">Regards,</div><div class="">Filippo</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">On May 28, 2015, at 7:28 PM, Vo, Trinh (398K) <<a href="mailto:Trinh.Vo@jpl.nasa.gov" class="">Trinh.Vo@jpl.nasa.gov</a>> wrote:<br class=""><blockquote type="cite" class="">Dear PWSCF users,<br class=""><br class="">As far as we can see, the GPU version of espresso (QE-GPU) is a patch. Coming with the espresso-5.1.2, there is a version of GPU patch named v14.06.0. This v14.06 does not match the espresso-5.1.2. Download the latest version of QE-GPU (14.10.0), and we see that this QE-GPU is for espresso-5.0.2. <br class=""><br class="">Which one is the correct one to use?<br class=""><br class="">Thank you,<br class=""><br class="">Trinh<br class="">Data Science Modeling and Computing Group<br class="">JPL/CalTech<br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></blockquote><br class=""><div class="">--<br class="">Mr. Filippo SPIGA, M.Sc.<br class=""><a href="http://fspiga.github.io" class="">http://fspiga.github.io</a> ~ skype: filippo.spiga<br class=""><br class="">«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert<br class=""><br class="">*****<br class="">Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. 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