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