shared

Force Comparison

thermo.shared.force.compare_forces(f1_dict, f2_dict)

Compares the LAMMPS and GPUMD forces and returns dictionary of comparison Forces are dict2 - dict1 values.

Args:

arg1 (dict): f1_dict

dictionary containing extracted forces from a GPUMD or LAMMPS simulation

arg2 (dict): f2_dict

dictionary containing extracted forces from a GPUMD or LAMMPS simulation

Returns:

dict: comparison dictionary

thermo.shared.force.load_forces(force_file, sim)

Loads the forces from either GPUMD or LAMMPS output to facilitate a comparison between techniques.

Args:

arg1 (str) : force_file

Filename with forces

arg2 (str) : sim

If type == ‘LAMMPS’: The file path should be for the LAMMPS output forces LAMMPS file should be in the format given by the following LAMMPS input command: force all custom 1 <file> id fx fy fz If type == ‘GPUMD’: the force output file (f.out) path when GPUMD is compiled with the force flag

Returns:

dict: dictionary containing sorted force vectors