Re: [Pw_forum] QE-GPU performance

ng Indian Institute of Technology Kharagpur ​West Bengal India Message: 4 Date: Sun, 10 Dec 2017 09:01:59 +0530 From: Phanikumar Pentyala <phani12.c...@gmail.com> Subject: [Pw_forum] QE-GPU performance To: PWSCF Forum <pw_forum@pwscf.org> Message-ID: <caoglyhh

Re: [Pw_forum] QE-GPU performance

Dear Phanikumar, Please include your affiliation when posting to the forum. In my experience with QE-GPU v5.3.0 and v5.4.0, the working combination of software is, 1) Intel PSXE 2017 2) CUDA 6.5 or 7.0 3) Centos 7.1 Please try the above combination. Regards, Rolly PhD. Research Fellow,

[Pw_forum] QE-GPU performance

Dear users and developers Currently I am using two Tesla K40m cards for my computational work on quantum espresso (QE). My GPU enabled QE code running very slower than normal version. My question was weather particular application will be fast only in some versions of CUDA toolkit? (as mentioned

Re: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0

On Sat, Sep 23, 2017 at 12:42 PM, Phanikumar Pentyala < phani12.c...@gmail.com> wrote: I mean final conclusion was that. > no it wasn't. It was a different error for a different version of the code run on different hardware and a different compiler -- Paolo Giannozzi, Dip. Scienze Matematiche

[Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0

Sorry Prof. Paolo ​, I mean final conclusion was that. Can you please explain me what was the solution for my problem? Thank you Regards Phanikumar Message: 6 > Date: Fri, 22 Sep 2017 23:00:09 +0530 > From: Phanikumar Pentyala <phani12.c...@gmail.com> > Subject: [Pw_foru

Re: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0

On Fri, Sep 22, 2017 at 7:30 PM, Phanikumar Pentyala wrote: In the previous thread (link) Prof. Paolo Giannozzi told that it's because > of intel compilers problem and solution for this was linking of local blas. > “I really didn’t say everything I said”(Yogi Berra) --

[Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0

Dear QE users I am working on improving properties of doped metal oxides. Installation of QE-GPU-5.4.0 was done without any errors then I am trying to optimize my structure (CeO2). After successfully submission of my calculations, either I am reaching to a stage with *oscillations of total energy

Re: [Pw_forum] [QE-GPU] qe version and gpu model

Em 19-09-2017 17:09, Paolo Giannozzi escreveu: > Are there any plans by other compilers to support CUDA Fortran ... ? I see. Thanks Paolo. Filippo, would you please elaborate on the reasons to choose CUDA Fortran instead of, say, OpenACC? TIA, Fabricio

[Pw_forum] [QE-GPU] qe version and gpu model

Dear Stefano, We have very recently published a set of benchmark structures for PWSCF that span many different atoms and structure types. You can find it here: http://theossrv1.epfl.ch/Main/QuantumESPRESSO You may also be interested in checking out the SIRIUS project. It is an effort to build

Re: [Pw_forum] [QE-GPU] qe version and gpu model

Are there any plans by other compilers to support CUDA Fortran ... ? On Tue, Sep 19, 2017 at 4:53 PM, fabricio wrote: > Em 19-09-2017 07:46, Paolo Giannozzi escreveu: > > The page is 6 years old, but the link "download page" leads to a page > > that is one month old and

Re: [Pw_forum] [QE-GPU] qe version and gpu model

Em 19-09-2017 07:46, Paolo Giannozzi escreveu: > The page is 6 years old, but the link "download page" leads to a page > that is one month old and that contains a link to a git repository that > is 13 hours old: https://github.com/RSE-Cambridge/qe-gpu/ > > Paolo Is there a plan to (eventually)

Re: [Pw_forum] [QE-GPU] qe version and gpu model

Hi thank you to all , I try and report back to you, there is a standard tool to run a benchmark? Stefano Il giorno mar, 19/09/2017 alle 06.52 -0400, Axel Kohlmeyer ha scritto: > On Tue, Sep 19, 2017 at 6:05 AM, Stefano Prina com> wrote: > > Hi > > > > I'm looking for

Re: [Pw_forum] [QE-GPU] qe version and gpu model

On Tue, Sep 19, 2017 at 6:05 AM, Stefano Prina wrote: > Hi > > I'm looking for confirmation that qe-6.1 version has not already > released whit gpu support. > > Where should I look for this info ? ( http://www.quantum-espresso.org/ > news/gpgpu/ this poage is 2011 old

Re: [Pw_forum] [QE-GPU] qe version and gpu model

The page is 6 years old, but the link "download page" leads to a page that is one month old and that contains a link to a git repository that is 13 hours old: https://github.com/RSE-Cambridge/qe-gpu/ Paolo On Tue, Sep 19, 2017 at 12:05 PM, Stefano Prina wrote: > Hi >

[Pw_forum] [QE-GPU] qe version and gpu model

Hi I'm looking for confirmation that qe-6.1 version has not already released whit gpu support. Where should I look for this info ? ( http://www.quantum-espresso.org/ news/gpgpu/ this poage is 2011 old 0: ) ) I would compile qe-gpu for this gpu : GP102 [GeForce GTX 1080 Ti]  is this hw

[Pw_forum] QE-GPU (Submitting calculations)

Hello QE users I have single server attached with two gpu accelerators (details mentioned below). Currently I am in stage of submitting calculations, So I want to ask some questions regarding that 1. I want to control usage of GPU accelerators, with usage of some GPU cores or one GPU device at

Re: [Pw_forum] QE-GPU problems.

Hello, Well, my card is actually GTX1060 but I didn't bought it especially for calculations. Just from my built-in curiosity, and I know the game is not worth the candle, I want try to run it anyway and close that 'chapter' of my life :) I will post here some tests results - as I was

Re: [Pw_forum] QE-GPU problems.

On Dec 30, 2016, at 3:48 AM, Oliver Generalao wrote: > The only catch, which Mr Spiga always points out, is that the DP performance > on GTX cards is very slow , which is like 1/32 (or 1/24) of the Single > Precision So GTX 1070 is not worth using. A little bit

Re: [Pw_forum] QE-GPU problems.

Hello Oliver, Many thanks for quick response. According to Your post it seems that You know well what to change and where to do those changes. Could You please provide more informations? Maybe something more specific? Konrad W dniu 30.12.2016 o 04:48, Oliver Generalao pisze: > Hi Konrad, > >

Re: [Pw_forum] QE-GPU problems.

Hi Konrad, Nvidia GTX 1060 is sm_61 and per https://github.com/fspiga/QE-GPU, it supports up to sm_60, based on my experience QE-GPU will compile with sm_61 however when you run pw-gpu.x it will throw errors, hence there should be a slight modification on the QE-GPU source code to include sm_61,

Re: [Pw_forum] QE-GPU problems.

Hi Konrad, My experience with QE-GPU is that it works only with double precision supported GPUs but not single precision. I am using TitanZ and Intel compiler, it works fast. Here is my ./configure ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort --enable-parallel --disable-openmp

[Pw_forum] QE-GPU problems.

Deer community, Recently I'm trying to compile and run QE-GPU version on my new Cuda capable card. Unfortunately after many attempts the result is poor. I have Nvidia GTX 1060 (with Pascal architecture, 1280 cuda units). I've managed to compile GPU PWSCF with sm_60 (pascal) support but when

Re: [Pw_forum] QE-GPU (installation)

Finally I installed software and libraries you suggested (*openmpi, FFTW, Intel® math kernel library (MKL) library*) >From my server architecture and GPU configuration, what you suggest the best choice for algebra libraries *ScaLAPACK or MAGMA?* Thanks in advance Regards Phanikumar On

Re: [Pw_forum] QE-GPU (installation)

On Dec 6, 2016, at 4:50 AM, Phanikumar Pentyala wrote: > Initially I written my GPU was Tesla K40, but it is not. Actual series name > was NVIDIA Tesla K40m. Sorry for that, that was my mistake Not a difference between the two apart the cooling. > If I try compilation

Re: [Pw_forum] QE-GPU (installation)

Here I am attaching my SERVER architecture and GPU device enquiry (text file) After whole long day I found some reasons (I don't know whether they are correct or not ): Initially I written my GPU was Tesla K40, but it is not. Actual series name was *NVIDIA Tesla K40m. *Sorry for that, that was

Re: [Pw_forum] QE-GPU (installation)

On Dec 5, 2016, at 2:11 PM, Phanikumar Pentyala wrote: > After change the compilation command: ./configure --enable-parallel > --enable-openmp --with-scalapack --enable-cuda --with-gpu-arch=sm_35 > --with-cuda-dir=/usr/local/cuda-8.0/bin --without-magma --with-phigemm

Re: [Pw_forum] QE-GPU (installation)

Thank you for quick reply So I downloaded QE-GPU version 5.4 and updated my CUDA version to 8.0. After change the compilation command: *./configure --enable-parallel --enable-openmp --with-scalapack --enable-cuda --with-gpu-arch=sm_35 --with-cuda-dir=/usr/local/cuda-8.0/bin --without-magma

Re: [Pw_forum] QE-GPU (installation)

Dear Phanikumar, upgrade to QE v5.4 and upgrade to the latest QE-GPU from GIT (https://github.com/fspiga/QE-GPU/archive/5.4.tar.gz). I've just create a tag to simplify checkout operations). Moreover you want to use MAGMA if you do not use ScaLAPACK. if you disable both, most likely you will

[Pw_forum] QE-GPU (installation)

Hello QE users I am trying to install QE-GPU-14.10.0 in my server (details below). while configuration it's not generating files and showing some error (config.status: error: cannot find input file: ../include/fft_defs.h.in). I am new to linux OS, please help me for successful installation of GPU

Re: [Pw_forum] [QE-GPU] Maxwell architecture

Of Gunnar Palsson Sent: 2016年5月11日 22:16 To: pw_forum@pwscf.org Subject: [Pw_forum] [QE-GPU] Maxwell architecture Dear all, We have 2x NVIDIA QUADRO M5000 8 GB and 2x INTEL XEON E5-2699-V3 16 cores running on ubuntu 16.04. I have managed to install the binary nvidia driver, the NVIDIA CUDA

Re: [Pw_forum] [QE-GPU] Maxwell architecture

Hello Gunnar, On May 11, 2016, at 4:15 PM, Gunnar Palsson wrote: > My question is: Is there a way to compile QE-GPU with the Maxwell > architecture and if so how? I read on the forum that unfortunately the > Maxwell architecture does not do double precision very well.

[Pw_forum] [QE-GPU] Maxwell architecture

Dear all, We have 2x NVIDIA QUADRO M5000 8 GB and 2x INTEL XEON E5-2699-V3 16 cores running on ubuntu 16.04. I have managed to install the binary nvidia driver, the NVIDIA CUDA toolkit 7.5 and compiled quantum espresso 5.4.0 successfully with intel MKL. I seem to have also been able to compile

Re: [Pw_forum] [QE-GPU] QE-GPU-5.3.0 compilation issues (UNCLASSIFIED)

Dear James, did you make sure to clean everything before move from CUDA 5.5 to CUDA 6.5? Meaning: $ make -f Makefile.gpu distclean and re-run the configure from GPU/ folder. What happen if you disable MAGMA? Does it compile? -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation

[Pw_forum] [QE-GPU] QE-GPU-5.3.0 compilation issues (UNCLASSIFIED)

CLASSIFICATION: UNCLASSIFIED Hi, I'm trying to compile QE-GPU-5.3.0 on a 64-bit SUSE Linux Sever 11.3 Dell node. I'm compiling with gcc/4.8.1 with cudatoolkit/6.5.14-1.0502.9613.6.1. I have successfully compiled QE-GPU-5.3.0 with cudatoolkit/5.5.22-1.0502.7944.3.1 before, but that version

Re: [Pw_forum] QE-GPU with Nvidia K80 failed

I identified where the problem comes from, I can apply a patch to the next QE-GPU release that will be out this weekend. I will send you a separate file for QE 14.10. -- Mr. Filippo SPIGA, M.Sc. http://fspiga.github.io ~ skype: filippo.spiga «Nobody will drive us out of Cantor's paradise.» ~

Re: [Pw_forum] QE-GPU with Nvidia K80 failed

Hello Filippo, Just like to confirm which version of driver should I installed for K80 with CUDA 6.5? With C2050, I have 340.65 and it works. Not sure about K80? Thank you! Regards, Rolly On 01/09/2016 06:00 PM, Filippo Spiga wrote: > Hello Rolly, > > Please try to use

Re: [Pw_forum] QE-GPU with Nvidia K80 failed

Hello Filippo, Thank you! That was what I did, I configure it with ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort \ --enable-parallel --disable-openmp --without-scalapack \ --enable-cuda --with-gpu-arch=sm_35 --with-cuda-dir=/usr/local/cuda-6.5 \ --with-magma --with-phigemm \

Re: [Pw_forum] QE-GPU with Nvidia K80 failed

Hello Rolly, Please try to use "--with-gpu-arch=sm_35", compute capability 3.5 is supported for K80. I do not recall I added explicit support for 3.7 in QE-GPU. From an optimization perspective, I can guarantee there is nothing in the code that leverage K80 better than any other NVIDIA GPU

[Pw_forum] QE-GPU with Nvidia K80 failed

Dear QE-GPU developers, I am testing the latest NV K80 for QE-GPU, and the test bed has 4x K80, total of 8 GPU cores. I was successful using QE-GPU on C2050 with sm_20, but the K80 comes with sm_37. I have cuda-6.5 installed and I am using QEv5.2.0 + QE-GPUv14.10.0 complied okay. However,

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

Dear Filippo, I am able to compile the pw-gpu.x finally and I am able to run all the 8x C2050 GPU cards with the AUSURF112 benchmark. I have just aware that although I have ifort, gfortran is also needed for the MAGMA package. I found the performance enhancement is about 2.7 times comparing to

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

Dear Filippo and Developers, Further update to my problem on compiling the QE-GPU 14.10.0 on a standalone GPU server with 8x Tesla C2050s. I used ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort \ --enable-parallel --disable-openmp --without-scalapack \ --enable-cuda --with-gpu-arch=sm_20

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

Dear Filippo, Please forgive me of replying to myself. I found the solution to by adding the LDFLAGS, ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort \ --enable-parallel --disable-openmp --without-scalapack \ --enable-cuda --with-gpu-arch=sm_20 --with-cuda-dir=/usr/local/cuda-6.5 \

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

Dear Filippo, I just realized that MAGMA was not installed on my server, so I get a copy of that from http://icl.cs.utk.edu/projectsfiles/magma/downloads/magma-1.7.0-b.tar.gz I found that it creates, /usr/local/magma/include /usr/local/magma/lib and I suppose this is completed. So, I go to the

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

The binary that uses GPU is located under GPU/PW/pw-gpu.x Try ldd $ GPU/PW/pw-gpu.x you will spot CUDA library dependencies sing that the binary need GPU libraries and so will use GPUs. -- Mr. Filippo SPIGA, M.Sc. http://fspiga.github.io ~ skype: filippo.spiga «Nobody will drive us out of

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

Dear Filippo, Apologies for my mistake, my input command was incorrect, now it runs with mpirun -genvall -np 8 ./pw.x -inp ~/QE520/AUSURF112/ausurf.in |tee ~/QE520/AUSURF112/ausurf.out I see it takes about 26G of RAM and 8 instants of pw.x is running with 'top'. However, I check with

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

artment of Physics and Materials Science, City University of Hong Kong Tel: +852 3442 4000 Fax:+852 3442 0538 -Original Message- From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Filippo Spiga Sent: 2015年10月29日 6:26 To: PWSCF Forum Subject: Re: [Pw_forum] QE-GPU

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

On Oct 28, 2015, at 10:36 AM, Dr. NG Siu Pang wrote: > I would like to run GPU on the examples in PW/examples. How can I do that? > Should I modify the run_all_examples script? it will work out of the box if you run mpirun correctly. You need to play with the scripts.

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

-boun...@pwscf.org] On Behalf Of Filippo Spiga Sent: 2015年10月28日 16:19 To: PWSCF Forum Subject: Re: [Pw_forum] QE-GPU 14.10.0 with intel compliers On Oct 27, 2015, at 5:29 PM, Dr. NG Siu Pang <roll...@cityu.edu.hk> wrote: > I used ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort >

Re: [Pw_forum] QE-GPU 14.10.0 with intel compliers

On Oct 27, 2015, at 5:29 PM, Dr. NG Siu Pang wrote: > I used ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort > ./PW/tests/check-pw.x.j runs all okay Weird, in another email you said it was not working. > I have copied GPU to the espresso-5.2.0 folder and I noticed

Re: [Pw_forum] QE-GPU installation help

and Materials Science, > City University of Hong Kong > Tel: +852 3442 4000 > Fax:+852 3442 0538 > > From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On > Behalf Of Paolo Giannozzi > Sent: 2015年10月27日 18:12 > To: PWSCF Forum > Subject:

[Pw_forum] QE-GPU 14.10.0 with intel compliers

Dear Filippo, I have the intel compliers installed on my server, with QE-5.2.0 I am able to configure and make without issues. I used ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort ./PW/tests/check-pw.x.j runs all okay I have copied GPU to the espresso-5.2.0 folder and I noticed that

Re: [Pw_forum] QE-GPU installation help

538 From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: 2015年10月27日 18:12 To: PWSCF Forum Subject: Re: [Pw_forum] QE-GPU installation help On Tue, Oct 27, 2015 at 10:45 AM, Dr. NG Siu Pang <roll...@cityu.edu.hk<mailto:roll...@cityu.edu.h

Re: [Pw_forum] QE-GPU installation help

On Tue, Oct 27, 2015 at 10:45 AM, Dr. NG Siu Pang wrote: > > Are these 2 comes with MKL? yes > How can I tell QE to use the LAPACK_LIBS and FFT_LIBS from MKL? > you don't need to do anything Paolo -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze

Re: [Pw_forum] QE-GPU installation help

and FFT_LIBS from MKL? Thanks, Rolly -Original Message- From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Dr. NG Siu Pang Sent: 2015年10月27日 17:00 To: PWSCF Forum Subject: Re: [Pw_forum] QE-GPU installation help Dear Filippo, Thank you very much

Re: [Pw_forum] QE-GPU installation help

s='' mpi_line='' mpif90='mpif90' oldincludedir='/usr/include' parallel_report='' pdfdir='${docdir}' pre_fdflags='' prefix='NONE' program_transform_name='s,x,x,' psdir='${docdir}' ranlib='' sbindir='${exec_prefix}/sbin' scalapack_libs='' scalapack_line='' sharedstatedir='${prefix}/com' sysconfdi

Re: [Pw_forum] QE-GPU installation help

Dear Rolly, GCC is fine, you do not need Intel compilers if you do not have a license. MKL is preferable. C2050 are quite old cards, I am not running or testing that GPU architecture since at least beginning 2014 and because of the current trends in CPU and GPU architecture this old

[Pw_forum] QE-GPU installation help

Dear all, I would like to test the GPU acceleration on QE and we have a server with 8x C2050 GPU cards running OpenSuSE 12.3. I have searched https://github.com/fspiga/QE-GPU, but I found that the latest QE-GPU 14.10.0 is designed for QE 5.1. Since QE-GPU 14.10.0 was dated back to 2014, I am

Re: [Pw_forum] [QE-GPU] compilation error

Dear Mohammed, please next time use you institutional email address or, at least, do write from which institution you come from. Try to use Intel MKL or ATLAS (that may require manual changes in the make.sys) or OpenBLAS (this may require as well manual changes in the make.sys). Once you are

Re: [Pw_forum] [qe-gpu]

On Jun 17, 2015, at 1:18 PM, nihal...@iitk.ac.in wrote: > I am trying to run QE-GPU with CUDA 7.0. QE-GPU is not tested for CUDA 7.0. It will probably compile but I haven't done any validation using the latest driver and the latest SDK. > I have 3 GPU on my system, but i am want to run it on

[Pw_forum] [qe-gpu]

Dear QE users I am trying to run QE-GPU with CUDA 7.0. My code runs fine when i run it with one mpi process, but when i try it to run with 2 or 3 mpi processes, it gives me the following error [newd_cuda_v1.cu:205] qecudaGetLastError() error : kernel kernel_compute_qgm_na launch failure :

Re: [Pw_forum] [qe-gpu]

Dear Anubhav, run in parallel, 2 MPI and make sure CUDA_VISIBLE_DEVICES is set such MPI rank 0 -> GPU id 1 (K20) MPI rank 1 -> GPU id 2 (K20) Those K20 GPU are active cooled cards, how many sockets this server (or workstation?) have? F > On Jun 13, 2015, at 11:08 AM, Anubhav Kumar

[Pw_forum] [qe-gpu]

Dear QE users I have configured qe-gpu 14.10.0 with espresso-5.1.2.Parallel compilation was successful, but when i run ./pw-gpu.x it gives the following output ***WARNING: unbalanced configuration (1 MPI per node, 3 GPUs per node)

[Pw_forum] [qe-gpu]

Dear Filippo Thank you very much for your reply.I have compiled qe-gpu 14.10.0 with espresso-5.1.2 successfully(only serial).When i give the following command,it shows anubhav@priyank-ThinkStation:~/Downloads/espresso-5.1.2/GPU/PW$ ./pw-gpu.x

Re: [Pw_forum] QE-GPU

Dear Trinh, as reported in the README file, QE-GPU is a "plugin-like" type or package. A patch needs to be applied to QE old versions based on the combination QE & QE-GPU. It sounds obvious to me (but I will make the statement clear in the future release) that if you are using QE 5.1.2 and

[Pw_forum] QE-GPU

Dear PWSCF users, As far as we can see, the GPU version of espresso (QE-GPU) is a patch. Coming with the espresso-5.1.2, there is a version of GPU patch named v14.06.0. This v14.06 does not match the espresso-5.1.2. Download the latest version of QE-GPU (14.10.0), and we see that this QE-GPU

Re: [Pw_forum] [qe-gpu]

Dear Anubhav, make sure you clean properly before re-run configure and make make -f Makefile.gpu distclean ./configure ... make -f Makefile.gpu pw-gpu F On May 27, 2015, at 8:54 AM, kanub...@iitk.ac.in wrote: > Dear QE users > > I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu

[Pw_forum] [qe-gpu]

Dear QE users I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04 .Serial Configuration was successful, but when i run makefile, it gives me the following error /usr/bin/ld: /home/anubhav/Downloads/espresso-5.1.2/GPU/..//qe-magma/lib/libmagma.a(ztrevc3_mt.o): undefined

[Pw_forum] [qe-gpu]

Dear users I am getting the following error while compiling qe-gpu qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04. /usr/bin/ld: /home/mool/espresso-GPU/GPU/..//BLAS/blas.a(sgemm.o): relocation R_X86_64_32 against `.rodata' can not be used when making a shared object; recompile with -fPIC

Re: [Pw_forum] [qe-gpu]

Dear kanubhav(?), (Please name and affiliation) MKL is a commercial product from Intel; it is searched because it is expected to provide more or less the best efficiency. If you do not have access to it (a campus license for example), other possibilities to obtain optimised libraries

[Pw_forum] [qe-gpu]

Dear QE users I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04 .Serial Configuration was successful, however i am getting the following checking for library containing dgemm... no MKL not found checking for none/libacml_mp.a... no in /opt/intel/Compiler/*/*/mkl/lib/em64t:

Re: [Pw_forum] [qe-gpu]

Dear Anubhav Kumar, this is a problem of your system, please check GCC/GFORTRAN are installed and Ubuntu 14.04 does not use weird default names for C compiler. Moreover try to compile the CUDA SDK example to see if CUDA is installed properly in the system. FYI, QE-GPU 14.xx is not tested (yet)

[Pw_forum] [qe-gpu]

Dear Sir I was configuring qe-gpu 14.10.0 with espresso-5.1.2 and cuda 7.0 on ubuntu 14.04 .Serial Configuration was successful, but on giving the command 'make -f Makefile.gpu pw-gpu' i am getting the following error ccbin gcc -O3 --compiler-options '-c -fPIC -fopenmp'

Re: [Pw_forum] [qe-gpu]

Dear I-do-not-know-your-name, the suggestion is to remove both packages, check permission of your directories and re-download them. Based on the little information provided, it looks like a unix/system problem and not a QE/QE-GPU problem. HTH F On May 14, 2015, at 6:48 AM, kanub...@iitk.ac.in

[Pw_forum] [qe-gpu]

Dear Sir, I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04.I am getting the following error- "./configure: line 51: ./install/configure: Permission denied" Please suggest me a way to configure it properly. ___ Pw_forum mailing list

Re: [Pw_forum] QE-GPU

Dear H.Benaissa, with a manual hack the code will compile and run but Maxwell cards have poor double precision support. Assuming that you will not hit constrains due to limited about of memory on the card, I doubt you will see any acceleration. My suggestion is to run using a TESLA computing

[Pw_forum] QE-GPU

Hi, can we use a graphic card of 5.2 compute capability to run QE-GPU calculation thank you in advance ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] QE-GPU

Dear Yelena, On Dec 30, 2014, at 9:12 PM, yelena wrote: > Just to be sure, QE-GPU supports only up to 3.5 architecture? QE fully supports 2.x and 3.x. Compute capability 1.3 may still work but there are not that much cards around, consider it deprecated. Compute Capability

[Pw_forum] QE-GPU

Hello! This is question for Filippo and everyone involved in development of QE-GPU version. Just to be sure, QE-GPU supports only up to 3.5 architecture? I've recently had opportunity to test some new nvidia cards (5.0 and 5.2) but as I've tried to compile QE i've saw it is not supported. Is

Re: [Pw_forum] QE-GPU compiling

Mohammad, is /usrl/local/lib64 in LD_LIBRARY_PATH? Did you specify the option "--with-cuda-dir=/usr/local" when you run configure from GPU folder? This mailing-list is for problem related to Quantum ESPRESSO, not your linux installation. Make sure your environment is set correctly before

Re: [Pw_forum] QE-GPU compiling

Dear Filippo, The graphic card driver (NVIDIA) had been installed. Then I followed these steps to install CUDA: chmod +x ./NVIDIA_CUDA_Toolkit_2.0_rhel5.1_x86_64.run* su -c './NVIDIA_CUDA_Toolkit_2.0_rhel5.1_x86_64.run*' Now, there is a CUDA folder under /user/local , containing: bin doc

Re: [Pw_forum] QE-GPU compiling

Dear Mohamad, did you have CUDA installed under /usr/local or /lib64 ? Anyway, libcuda*.so are not found in LD_LIBRARY_PATH, be sure you pass the right location where you installed the CUDA SDK. HTH Cheers, F > On Dec 29, 2014, at 11:18 AM, Mohamad Moadeli >

[Pw_forum] QE-GPU compiling

Dear all, I am trying to compile QE-GPU (5.0.2). Here is the make.sys file: # make.sys. Generated from make.sys.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c

Re: [Pw_forum] [QE-GPU] something

Dear Wenzhong, you are probably using an old python. Try 2.4.x or later, it should work. F > On Nov 12, 2014, at 12:53 PM, wz30...@mail.ustc.edu.cn wrote: > > > Hi all, > > I tried to install QE-GPU with the guide file but error happened like > > this: > > Traceback (most recent call last): >

[Pw_forum] [QE-GPU] something

Hi all, > I tried to install QE-GPU with the guide file but error happened like > this: > Traceback (most recent call last): > > File "./GPU/scripts/addPhigemmSymbs.py", line 69, in ? > > exit() > > TypeError: 'str' object is not callable > > So what should I do? Best, Wenzhong --

Re: [Pw_forum] QE-GPU compile error.

On Oct 30, 2014, at 5:10 PM, Mateus José Fernandes Martins wrote: > I install gcc-4.4 and change in make_magma.inc.in this name. Including gfortran? Let's continue offline at this point. It is very difficult for me to understand your problem when I have no clear with

Re: [Pw_forum] QE-GPU compile error.

Hi Filippo. I install gcc-4.4 and change in make_magma.inc.in this name. The same error is showed. I'm almost giving up... :-( 2014-10-30 14:09 GMT-02:00 Filippo Spiga : > Dear Mateus, > > On Oct 30, 2014, at 3:59 PM, Mateus José Fernandes Martins < >

Re: [Pw_forum] QE-GPU compile error.

Dear Mateus, On Oct 30, 2014, at 3:59 PM, Mateus José Fernandes Martins wrote: > gcc (Ubuntu 4.8.2-19ubuntu1) 4.8.2 > Copyright (C) 2013 Free Software Foundation, Inc. > This is free software; see the source for copying conditions. There is NO > warranty; not even for

Re: [Pw_forum] QE-GPU compile error.

gcc (Ubuntu 4.8.2-19ubuntu1) 4.8.2 Copyright (C) 2013 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. Bu, in make.sys, the variable CC is icc. 2014-10-30 13:06

Re: [Pw_forum] QE-GPU compile error.

Which GCC have you installed on this system? $ gcc --version F On Oct 30, 2014, at 12:05 PM, Mateus José Fernandes Martins wrote: > > Ok, the error is gone. But, the error is > >

Re: [Pw_forum] QE-GPU compile error.

Ok, the error is gone. But, the error is

Re: [Pw_forum] QE-GPU compile error.

Please try 14.03, tell me if the problem persists. F > On Oct 29, 2014, at 6:34 PM, Mateus José Fernandes Martins > wrote: > > Now, I try with espresso-5.0.3 and the result was the same error. > > 2014-10-29 14:13 GMT-02:00 Filippo Spiga : >

Re: [Pw_forum] QE-GPU compile error.

Now, I try with espresso-5.0.3 and the result was the same error. 2014-10-29 14:13 GMT-02:00 Filippo Spiga : > Which version of QE are you using? Which version of QE-GPU? > > F > > > On Oct 29, 2014, at 2:58 PM, Mateus José Fernandes Martins < > mjfmart...@ice.ufjf.br>

Re: [Pw_forum] QE-GPU compile error.

The Quantum-Espresso version is 5.0.2 and the QE-GPU is 14.10.04. 2014-10-29 14:13 GMT-02:00 Filippo Spiga : > Which version of QE are you using? Which version of QE-GPU? > > F > > > On Oct 29, 2014, at 2:58 PM, Mateus José Fernandes Martins < > mjfmart...@ice.ufjf.br>

Re: [Pw_forum] QE-GPU compile error.

Which version of QE are you using? Which version of QE-GPU? F > On Oct 29, 2014, at 2:58 PM, Mateus José Fernandes Martins > wrote: > > Hello QE-users, > > I am trying to compile the Quantum-Espresso with the GPU, following the > script mentioned in this page:

[Pw_forum] QE-GPU compile error.

Hello QE-users, I am trying to compile the Quantum-Espresso with the GPU, following the script mentioned in this page: https://github.com/fspiga/QE-GPU. But, the command "make -f pw-gpu Makefile.gpu", after a few minutes of compilation, generates this error:

[Pw_forum] QE-GPU v14.10.0 has been released!

Dear all, QE-GPU v14.10.0 has been released! Relevant information are in README and RELEASE_NOTES. There is also a small survey open to all users, I invite everybody to participate (link in GPU/README, it requires 5 minutes of your time). As usual, I recommend to migrate to the latest QE

[Pw_forum] [QE-GPU]Compiling QE-GPU with Cuda-6.0 or higher

Thank you very much Filippo!! On Sat, Sep 27, 2014 at 11:05 PM, Filippo Spiga wrote: > Dear Esteban, > > On Sep 28, 2014, at 2:58 AM, Esteban Ribadeneira Paz > wrote: > > - Cuda-Tools: Cuda-5.5 Is it possible to employ Cuda-6.0 or Cuda-6.5? > > I recommend CUDA 6.0 at the moment, no CUDA

[Pw_forum] QE-GPU compilation problems

On Sep 28, 2014, at 4:49 PM, Uri Argaman wrote: > 1. You write that there is no benefit in using GPU with small systems (less > than 40-50 atoms). What about phonon calculations? You are not the first one asking about PHonon and I can tell you will be all pleased at some point in time. I am

[Pw_forum] [QE-GPU]Compiling QE-GPU with Cuda-6.0 or higher

Dear Esteban, On Sep 28, 2014, at 2:58 AM, Esteban Ribadeneira Paz wrote: > - Cuda-Tools: Cuda-5.5 Is it possible to employ Cuda-6.0 or Cuda-6.5? I recommend CUDA 6.0 at the moment, no CUDA 6.5. CUDA 5.5 is good as well. > - Is it necessary to install previously common QEspresso or could I

[Pw_forum] QE-GPU compilation problems

Dear Filippo Spiga Thank you very much for you response. 1. You write that there is no benefit in using GPU with small systems (less than 40-50 atoms). What about phonon calculations? 2. We want to do a much more complicated calculation but we do not succeed even with the very simple we write

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