Documentation

Tinker-HP requires the mkl library, a fft library (such as fftw) and a slightly modified 2decomp&fft library in order to run.

The 2decomp&fft library enables parallel 3D FFT computations based on 2d-pencils data distribution, itself based on a sequential implementation of FFTs such as the one provided by the fftw library .

Besides, Tinker-HP requires a recent enough mpi library supporting mpi3.x standards such as non blocking collectives to be compiled and to run. The code has been extensively tested with recent IntelMPI versions (such as IntelMPI5.1) and better performances have been observed with this family of mpi implementation compared to other ones such as OpenMPI.