[Pw_forum] Problem with espresso and cuda 6.0
On 08-07-2014 06:42, Filippo Spiga wrote: > Dear Fabricio, > > On Jul 8, 2014, at 12:04 AM, Fabricio Cannini > wrote: >> I'm using 14.06 version of qe-gpu from here [ >> https://github.com/fspiga/QE-GPU/ ] . Strangely, it has no >> 'espresso-5.1' directory nor 'espresso-5.0_GPU-14.06.patch' . Is it >> ok ? > > About espresso 5.0.2 I am afraid it requires a dedicated patch not > available yet. If you want it I can generate it and make it > available. However if you can move to espresso-5.1 then please do > so. > > >> I've tried with espressp 5.1 too, but all patches fail at >> 'Modules/mp.f90' , 'PW/src/pwscf.f90' and 'PW/src/vloc_psi.f90' . > > 14.06 does not require patch for espresso-5.1. Have you tried without > any patch? It should work. Yes, now it worked! >> I've followed the instructions from the link above, but >> compilation fails. Here's the configure options: >> >> === >> ./configure --enable-openmp --with-cuda-dir=/usr/local/cuda-6.0 >> --without-magma --disable-parallel >> > > Is nvcc in PATH? It seems it is not able to locate nvcc compiler. > > I also suggest to add "--enable-cuda" and "--with-gpu-arch=<...>" Oh, sorry for this brain fart, I copied the wrong configure string. The current configure string is: ./configure BLAS_LIBS=-lopenblas MANUAL_DFLAGS="-D__DISABLE_CUDA_ADDUSDENS -D__DISABLE_CUDA_VLOCPSI" --enable-cuda --with-cuda-dir=/usr/local/cuda-6.0/ --with-gpu-arch=sm_35 So, now i'm able to do the following: - compile pw-gpu - compile cp-gpu and neb-gpu using '-D__DISABLE_CUDA_ADDUSDENS -D__DISABLE_CUDA_VLOCPSI' Not yet able: - compile ph-gpu - compile pwall-gpu - compile all-gpu Any one of thess fails with the following messages: "espresso-5.1/PW/src/newd.f90:33: undefined reference to newq_compute_gpu_" "espresso-5.1/Modules/mp.f90:184: undefined reference to initcudaenv_" "espresso-5.1/Modules/mp.f90:213: undefined reference to closecudaenv_" This error is because several makefiles lack the following string in the "LIBOBJS" variable: ../../GPU/Modules/libqemodgpu.a ../../GPU/PW/libpwgpu.a in: PW/src/ PW/tools/ PHonon/PH/ PHonon/Gamma/ PHonon/D3/ PHonon/FD/ What should I do to make sure that this string is inserted in the LIBOBJS variable of all the above makefiles ? TIA, Fabricio
[Pw_forum] XSpectra - tail of the spectrum falling relatively quickly
Dear all users of QE, I have recently started using XSpectra package to calculate an X-ray absorption spectrum (XANES to be more specific) for GaMnAs material K-edge of Mn. Currently, I work with the simplest model: cubic structure, 8 atoms in total: 1 Mn, 3 Ga and 4 As, no core-holes, etc. After setting up the model, I encountered a feature in the spectrum, which I am puzzled with: It seems that the spectrum is more-or-less OK near fermi level (I can cut occupied states). Then, from 0 eV up to about 15-17 eV, the spectrum has correct positions of 2 peaks at around 9 and 13.5 eV (the ratio between them is 1.0, however, as oppose to the experimental value of 1.2; still I can leave with that and maybe correct it by changing gamma from 1.6 to slightly higher values). However, after reaching the maximum at 13.5 eV, the spectrum falls down steadily (like 1/x) and relatively quickly. The maximum value at 13.5 eV was 0.0013 and at 40 eV it is less than 0.0001. The experimental data instead would oscillate around value 0.0012 (which is a usual behavior for a spectrum). I tried several things (just in case): - I increased number of k-points in SCF calculations; - I increased number of k-points in XSpectra calculations; - I increased number of bands in SCF calculations; In all these cases the spectra were the same (in numerical sense, of course)!!! I also changed the gamma coefficient from very low (0.01), to reasonable values (0.7 and 1.6), to very high (5). The gamma coefficient affects the calculations as expected, but could not ?lift up? the tail at all. At the very high value the spectrum becomes broad one with one maximum only, i.e. as expected, but the tail keeps falling down... So, my question is whether anybody experienced such an effect before and what should I do in order to correct it. Thank you in advance for any hints/comments! Yevgen Melikhov Lab of X-ray and Electron Microscopy Research Institute of Physics, PAS Warsaw, Poland -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140710/95f1f569/attachment.html
