Dear Eugenio, please subscribe the specific QE-GPU list here: http://qe-forge.org/mailman/listinfo/q-e-gpgpu ). 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.
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). 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. One thing is not from you email: whatis the model of the GPU you are using? Is 20 the correct compute capability? HTH Regards, Filippo -- Mr. Filippo SPIGA, M.Sc. http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert On Thu, Apr 11, 2013 at 6:03 PM, Eugenio Furtado <eugeniofs at iq.ufrj.br>wrote: > ...input and output (now really attached) > > > Eugenio > > -- > Eugenio Furtado de Souza > Laboratorio de Modelagem Molecular-LABMMOL > Universidade Federal do Rio de Janeiro > Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 > tel: (21) 2562-7132 > Cidade Universit?ria, Ilha do Fund?o, Rio de Janeiro-RJ, CEP 21941-909 > > "Together the parts makes a giant..." > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130412/0c0755b9/attachment.html
