<html><head><style type='text/css'>p { margin: 0; }</style></head><body><div style='font-family: Times New Roman; font-size: 12pt; color: #000000'>Dear Fillipo, <br><br> Great! I followed your instructions (--disable-parallel and --disable-magma) and it is working perfectly. Regarding the system under study, it is the example I took from "/espresso/NEB/example" directory and was, in a first moment, used only for test. The "real" system benchmark is running right now.<br><br> By the way, as a beginner in GPU world, I still playing with the tools... I'm using a "zotac gtx 460". If I'm not wrong this is a GPU with 2.0 capability, so I though 20 was the correct arch.<br><br>My apologies for subscribe to the wrong list. The next messages will be adressed to <a href="http://qe-forge.org/mailman/listinfo/q-e-gpgpu" target="_blank">http://qe-forge.org/mailman/listinfo/q-e-gpgpu</a>.<br><br>Thank you very much for your time.<br><br>Best regards,<br>Eugenio<br><br>----- Mensagem original -----<br>De: "Filippo Spiga" <spiga.filippo@gmail.com><br>Para: "PWSCF Forum" <pw_forum@pwscf.org><br>Cc: q-e-gpgpu@qe-forge.org<br>Enviadas: Sexta-feira, 12 de Abril de 2013 11:14:42<br>Assunto: Re: [Pw_forum] neb-GPU<br><br><div dir="ltr">Dear Eugenio,<div><br></div><div style="">please subscribe the specific QE-GPU list here: <a href="http://qe-forge.org/mailman/listinfo/q-e-gpgpu" target="_blank">http://qe-forge.org/mailman/listinfo/q-e-gpgpu</a> ). I do not regularly look at the pw_forum ML so it is much better for all users to address their issues and questions to the other specific mailing-list.</div>
<div style=""><br></div><div style="">Regarding your problem, I am assuming you are running on a workstation because despite you enabled both parallel and OpenMP you run your test using only 1 MPI process and 4 OpenMP threads. Ehm... wrong. If you are using a workstation with a single GPu there is no point to user --enable-parallel (and use one single MPi process). Please recompile your code disabling parallel (--disable-parallel) and run it in serial. When you fix this, if the problem persists try to disable MAGMA (--disable-magma).</div>
<div style=""><br></div><div style="">An observation about your specific problem: you are running a NEB calculation on 2 images using 3 hydrogen atoms. This system is really small, I do not think you are going to exploit any interesting GPU acceleration running it.</div>
<div style=""><br></div><div style="">One thing is not from you email: whatis the model of the GPU you are using? Is 20 the correct compute capability?</div><div style=""><br></div><div style="">HTH</div><div style=""><br></div><div style="">
Regards,</div><div style="">Filippo</div><div style=""><br></div><div style=""><br></div></div><div class="gmail_extra"><br clear="all"><div><div>--</div><div>Mr. Filippo SPIGA, M.Sc.</div><div><a href="http://filippospiga.me" target="_blank">http://filippospiga.me</a> ~ skype: filippo.spiga</div>
<div><br></div><div>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div><div><br></div></div>
<br><br><div class="gmail_quote">On Thu, Apr 11, 2013 at 6:03 PM, Eugenio Furtado <span dir="ltr"><<a href="mailto:eugeniofs@iq.ufrj.br" target="_blank">eugeniofs@iq.ufrj.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:Times New Roman">...input and output (now really attached)<div class="im"><br><br>Eugenio<br><span><br>-- <br>Eugenio Furtado de Souza<br>Laboratorio de Modelagem Molecular-LABMMOL<br>
Universidade Federal do Rio de Janeiro<br>Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609<br>tel: (21) 2562-7132<br>Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-909<br><br>"Together the parts makes a giant..."<br>
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<br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<span><br><br>-- <br>Eugenio Furtado de Souza<br>Laboratorio de Modelagem Molecular-LABMMOL<br>Universidade Federal do Rio de Janeiro<br>Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609<br>tel: (21) 2562-7132<br>Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-909<br><br>"Together the parts makes a giant..."<br></span></div></body></html>