Phonon Optimized Potentials

PREREQUISITES

1) gcc 4.9.0 or above

2) OpenMPI 1.8 or above

3) LAMMPS

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COMPILATION

Download first.

In a linux terminal,

1) Move into the /lammps/src directory

cd /path/to/lammps/src

2) Build LAMMPS as a shared library

make mode=shlib machinename

where “machinename” is the machine name associated with the g++ and openmpi compilers. You can find this in the LAMMPS directory by typing “make”. There is more documentation on this here . The final result should be a shared object (.so) file.

3) Move into the pops/src directory

cd /path/to/pops/src

4) Edit the Makefile variables to contain the paths to the lammps/src and lammps/src/.so file respectively.

5) Compile the code by executing the Makefile with

make