[Pw_forum] QE-GPU

[Filippo Spiga]

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 QE-GPU v14.10 then you do not need a patch. Just follow few simple instructions. If you are interested to run QE 5.1.2 and play with GPU support, everything you need is v14.10.0. It will work.

As proof, here the steps I just did on a machine I have in Italy.

wget http://qe-forge.org/gf/download/frsrelease/185/753/espresso-5.1.2.tar.gz
tar zxvf espresso-5.1.2.tar.gz
wget https://github.com/fspiga/QE-GPU/archive/v14.10.0.tar.gz
tar zxvf v14.10.0.tar.gz
mv QE-GPU-14.10.0/GPU espresso-5.1.2/
cd espresso-5.1.2/GPU/
module load cuda/6.5
cd GPU/
./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=sm_35 --with-cuda-dir=${CUDA_INSTALL_PATH} --without-magma --with-phigemm  --without-scalapack
cd ..
make -f Makefile.gpu -j4 pw-gpu


Compilation finished correctly, the executable pw-gpu.x is placed under bin/

$ ldd bin/pw-gpu.x
	linux-vdso.so.1 =>  (0x00007fff423f9000)
	libmkl_gf_lp64.so => /home/fspiga/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007fe53cea2000)
	libmkl_gnu_thread.so => /home/fspiga/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64/libmkl_gnu_thread.so (0x00007fe53c345000)
	libmkl_core.so => /home/fspiga/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64/libmkl_core.so (0x00007fe53ae17000)
	libcublas.so.6.5 => /opt/cuda/6.5/lib64/libcublas.so.6.5 (0x00007fe539375000)
	libcufft.so.6.5 => /opt/cuda/6.5/lib64/libcufft.so.6.5 (0x00007fe536950000)
	libcudart.so.6.5 => /opt/cuda/6.5/lib64/libcudart.so.6.5 (0x00007fe536700000)
	libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007fe5363d3000)
	libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fe5360cc000)
	libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fe535ebd000)
	libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fe535ca7000)
	libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fe535a88000)
	libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fe5356c3000)
	libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fe5354bf000)
	librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fe5352b6000)
	libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fe534fb2000)
	libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fe534d75000)
	/lib64/ld-linux-x86-64.so.2 (0x00007fe53d5c6000)

An important note: if you are working on a version of QE that has been heavily customized, I do not guarantee that QE-GPU will work. To discuss such scenario, better if you contact me privately.

Regards,
Filippo


On May 28, 2015, at 7:28 PM, Vo, Trinh (398K) <Trinh.Vo at jpl.nasa.gov> wrote:
> 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 is for espresso-5.0.2.  
> 
> Which one is the correct one to use?
> 
> Thank you,
> 
> Trinh
> Data Science Modeling and Computing Group
> JPL/CalTech
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

--
Mr. Filippo SPIGA, M.Sc.
http://fspiga.github.io ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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