[Pw_forum] QE-GPU (installation)

Phanikumar Pentyala phani12.chem at gmail.com
Mon Dec 5 15:11:10 CET 2016

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 --with-phigemm*
(now I changed with scalapack)

but it is showing *new error *that is:

checking build system type... x86_64-unknown-linux-gnu
checking Quantum ESPRESSO version... grep:
/root/Quantum-Espresso/QE-GPU-5.4/..//Modules/version.f90: No such file or

configure: error: Cannot compile against this version of Quantum ESPRESSO.
Use v5.4

Is there any other prerequisites I missed?


On Mon, Dec 5, 2016 at 2:25 PM, Filippo SPIGA <
filippo.spiga at quantum-espresso.org> wrote:

> 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 run single core LAPACK and there will be no gain
> there in having GPU.
> On Dec 5, 2016, at 5:57 AM, Phanikumar Pentyala <phani12.chem at gmail.com>
> wrote:
> > 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
> version.
> >
> > Command I used for configuration: ./configure --enable-parallel
> --enable-openmp --enable-cuda --without-scalapack --with-gpu-arch=sm_35
> --with-cuda-dir=/usr/local/cuda-7.5/bin --without-magma --with-phigemm
> --
> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.
> org
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> Pw_forum at pwscf.org
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