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