[Pw_forum] question about compiling espresso-4.3.2-GPU

[Chengyang Li]

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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