Dear Filippo, Thank you for your quick response. I recompiled it without magma, that error disappeared and now it works. But I have another question. I tried to test the perfomance of QE-GPU compared with QE without GPU acceleration. If I understand correctly, my command for run should looks like the following
mpirun -np 2 /qe-dir/bin/pw-gpu.x -in input > output And it will start with 2 MPI process and get 2 GPUs on my host. Is it correct? Thanks! *--* *Sincerely yours,* *Alexander G. Kvashnin * *===================================================== PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=====================================================* On 26 March 2014 00:41, Filippo Spiga <spiga.filippo at gmail.com> wrote: > Dear Alexander, > > On Mar 25, 2014, at 5:29 AM, Alexander G. Kvashnin <agkvashnin at gmail.com> > wrote: > > Dear QE users and developers, > > > > Recently I compiled QE-GPU on my system with GPU NVidia Tesla K20Xm. > > I have CUDA ver. 5.5. > > Intel MPI 4.1.3.048 > > Intel Compiler 14.0 > > > > I compiled GPU-QE using the instruction on the website. I downloaded > espresso-5.0.2, than downloaded QE-GPU-14.01.0 with patch file. After the > patching I type a configuration command: > > > > ./configure > > LAPACK_LIBS=/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_lapack95_lp64.a > --enable-openmp --enable-parallel --enable-cuda --with-gpu-arch=30 > --with-cuda-dir=/opt/cuda/5.5 --enable-phigemm --enable-magma > > "--with-phigemm" and "--with-magma" are the correct. i will add a check > that, if someone spell those wrong, the configure step will halt > completely. I am going to check the website and the README too to verify > there is consistency in the instructions. > > I do suggest to do _not_ specify any BLAS/LAPACK/SCALAPACK variable in the > configure line but edit the make.sys after! > > > > > After successful configuration I compile pw-gpu.x and everything was > fine. Then I tried to test the performance of this system compared with > common HPC. > > But I have troubles. As I understand commonly 1 process goes to 1GPU, so > I need to run 2 MPI processes on my host with 2 GPUs. If I am wrong, > please, tell me where? After the start I have the error message: > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > task # 0 > > from cdiaghg : error # 61 > > diagonalization (ZHEGV*) failed > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Probably because MAGMA is used (there should be a message on top of the > output). Next version will print a lot of information on top of the file so > it is possible to understand how the application has been compiled and what > features are active. > > Can you try recompiling using "--without-magma"? > > Thanks > F > > -- > Mr. Filippo SPIGA, M.Sc. > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > ***** > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > > _______________________________________________ > 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/20140326/16b6007b/attachment.html
