The following steps help compile the code for use (Download first):
In a linux terminal,
1) Move into the /lammps/src directory
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) Set your library path to include the newly made .so files.
4) Move into the pops/src directory
5) Edit the Makefile variables LAMMPS and LAMMPSLIB to contain the paths to the lammps/src and lammps/src/.so file respectively. For example:
# Enter path to the LAMMPS src directory LAMMPS = $(HOME)/lammps/lammps-17Nov16/src # Enter path to the shared library (.so) file LAMMPSLIB = ~/lammps/lammps-17Nov16/src/liblammps_g++_openmpi.so
should be at the beginning of the Makefile
6) Compile the code with
Compiling currently produces the following executables:
1) ga - This is the main code that fits forces, energies and stresses.
2) calcz - This code is used to calculate error contributions.
3) ga_ifc - This is the same as “ga”, but includes fitting of force constants using Alamode .
4) calcz_ifc - Same as “calcz”, but includes force constant error contributions.