Installing BigDFT 1.5.2 with CUDA and OpenMPI support in Fedora 14 x64

BigDFT is DFT electronic structure calculation program that uses GPU acceleration. (http://inac.cea.fr/L_Sim/BigDFT/)

Latest version: 1.5.2

Installation tested in Fedoea 14 x64 with NVidia GT470 video card.

Installing prerequisites:

  • gcc
  • blas-devel
  • lapack-devel
  • openmpi (tested with 1.4.3)
  • NVidia Driver (tested with)
    • Need to disable Nueveu module, add xxxx to grub.conf
  • CUDA Toolbox (tested with 3.2)

Enviroment settings:


Configuring:

./configure –enable-mpi –enable-cuda-gpu –with-cuda-path=/usr/local/cuda FC=mpif90

Compiling:

make -j4

Testing:

cd tests

make check

Installing:

make install



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