LAMMPS integration works perfectly with the orthorhombic settings. By this I mean, when I am calculating a single point energy calculation, I am getting exactly same energy if my system is orthorhombic in both LAMMPS and from the python integration of UMA. However, whenever, I am using a triclinic system, I am getting a different energy in LAMMPS and ase-python integration. My initial suspect was on the reading of the triclinic box setting in LAMMPS. However, I checked with the setting. I found that LAMMPS is showing the exactly same lattice parameters reading a file, although energy is different.
For reference, this is the ASE-Python output of lattice parameters and the energy:
This is the output from LAMMPS integration:
In this instance, what might be the issue? Is this a internal problem of LAMMPS-UMA integration?
LAMMPS integration works perfectly with the orthorhombic settings. By this I mean, when I am calculating a single point energy calculation, I am getting exactly same energy if my system is orthorhombic in both LAMMPS and from the python integration of UMA. However, whenever, I am using a triclinic system, I am getting a different energy in LAMMPS and ase-python integration. My initial suspect was on the reading of the triclinic box setting in LAMMPS. However, I checked with the setting. I found that LAMMPS is showing the exactly same lattice parameters reading a file, although energy is different.
For reference, this is the ASE-Python output of lattice parameters and the energy:
This is the output from LAMMPS integration:
In this instance, what might be the issue? Is this a internal problem of LAMMPS-UMA integration?