[Pw_forum] Problem with espresso and cuda 6.0
Dear Fabricio, On Jul 12, 2014, at 8:14 PM, Fabricio Cannini wrote: > Like I said in a previous email, I cannot compile cp-gpu and neb-gpu without > using these two flags. I will investigate further. My first priority is neb-gpu since it leverage almost 100% pw-gpu. > 5.1.1 ? No, QE-GPU 14.07. I am still trying an elegant way to avoid patches on the QE side leaving all the "dirty job" to the GPU plugin. 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] Problem with espresso and cuda 6.0
2014-07-12 10:36 GMT-03:00 Filippo Spiga : > Dear Fabricio, > Hi Filippo > On Jul 11, 2014, at 2:55 AM, Fabricio Cannini wrote: > > ./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 > > Is there any reason why you select "-D__DISABLE_CUDA_ADDUSDENS > -D__DISABLE_CUDA_VLOCPSI"? Do you have an input case that generate > weird/wrong results if these two routines are enabled? > Like I said in a previous email, I cannot compile cp-gpu and neb-gpu without using these two flags. > > 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_" > > I got the problem and I will fix it but It will not appear in the package > until next release. > 5.1.1 ? Ok then, I'll hack something for the time being. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140712/e861969c/attachment.html
[Pw_forum] Problem with espresso and cuda 6.0
Dear Fabricio, On Jul 11, 2014, at 2:55 AM, Fabricio Cannini wrote: > ./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 Is there any reason why you select "-D__DISABLE_CUDA_ADDUSDENS -D__DISABLE_CUDA_VLOCPSI"? Do you have an input case that generate weird/wrong results if these two routines are enabled? > 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_" I got the problem and I will fix it but It will not appear in the package until next release. 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] 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] Problem with espresso and cuda 6.0
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. > 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=<...>" Regards, 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] Problem with espresso and cuda 6.0
Hi there I'm having trouble compiling espresso 5.0.2 with cuda 6.0 on a Centos 6.5 x86_64 machine. ( gcc 4.4.x ) 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 ? 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' . 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 Compilation fails with this error: http://pastebin.com/J9mDpRxV Notice the lines with "I../../include" but no dash in the "I" Is it a bug in the './configure' script ? TIA, Fabricio
