[Pw_forum] question about compiling espresso-4.3.2-GPU

[Filippo Spiga]

Dear Chengyang Li,

the problem that I can see is the GFORTRAN version. GFORTRAN 4.1 does not have iso_c_binding extensions (as far as I know, I will double-check this). So you need a newer version of GCC/GFORTRAN and I suggest you the GCC 4.4. There is no way to workaround this issue, you should upgrade your GNU compilers. However, think about to compile the code using Intel compiler (if available).  Moreover I do not understand why you want to link FFTW in that way (especially the library with MPI support). If OpenMP is enable, leave the code to use its internal FFTW library. 

I see you want to target GPU with (only) compute capability 1.3. What kind of GPU system do you have?

There is a specific ML for the GPU stuff. I monitor constantly that one instead of this general one that is more related to the entire QE. The address is  q-e-gpgpu at qe-forge.org and you can subscribe directly here: http://qe-forge.org/mailman/listinfo/q-e-gpgpu

Regards,
Filippo


On Jul 14, 2012, at 5:24 AM, Chengyang Li wrote:
> Dear Users
> 
> I download espresso-4.3.2-GPU and ask the cluster administrator to install it for parallel calculation. However when we compiled the software, some errors happened.It seems like there are some problems with FORTRAN. Does anyone have any idea about this? Thank you.
> 
> 
> The command run is "make pw" for the "basic code for scf, structure
> optimization, MD".  The version of gfortran is :
> 
>     # mpif90 --version
> GNU Fortran (GCC) 4.1.2 20080704 (Red Hat 4.1.2-48)
> Copyright (C) 2007 Free Software Foundation, Inc.
> 
> The version of related software:
> 
>        espresso-4.3.2-GPU
>        lapack-3.2
>        fftw3-3.3.2
> 
> Configure command for Quantum Espresso is:
> 
>  ./configure --enable-phigemm --prefix=/opt/qe432 --enable-parallel
> --enable-cuda --with-cuda-dir=/opt/cuda --with-gpu-arch=13 --enable-openmp
> --with-internal-blas --with-internal-lapack
> FFT_LIBS=/usr/local/fftw332/lib/libfftw3_mpi.a
> 
> Cuda version is nvcc --version:
> 
> nvcc: NVIDIA (R) Cuda compiler driver
> Copyright (c) 2005-2011 NVIDIA Corporation
> Built on Thu_Jan_12_14:41:45_PST_2012
> Cuda compilation tools, release 4.1, V0.2.1221
> 
> 
> 
> Chengyang Li
> 
> Department of Physics
> WMU
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-- 
Mr. Filippo SPIGA (穗安駒), HPC and GPU Technologist <spiga.filippo_at_gmail.com>
website: http://filippospiga.me  ~  skype: filippo.spiga

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

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