FHI aims on Stampede2

This page documents the compilation of FHI-aims in Xsede-Stampede2

0, source code

fhi-aims.171221_1.tar (released on February 10, 2018)

1, load the proper modules in supermic

Currently Loaded Modulefiles:

• impi/17.0.3
• intel/17.0.4

2, Compile the code

Enter the ./src directory and create a make.sys file as follows

to do soon

make -j scalapack.mpi

3, Run Example

$ mpirun -np 2 ***