It's better to check the references for your potentials and the GPUMD
manual to understand the conventions fully. I have not followed the LAMMPS
style here. That said, It's good to compare the forces for one random
structure from the two codes to make sure everything is correct.
Kick Hsu <kickhsu@xxxxxxxxx> 于 2019年11月14日周四 15:27写道：
Hi, GPUMD users:
I have work which use the SW potential with GPUMD.
I have to transform the SW potential from LAMMPS version to GPUMD.
In LAMMPS sw potential:
# These entries are in LAMMPS "metal" units:
# epsilon = eV; sigma = Angstroms
# other quantities are unitless
# eps sigma a lambda gamma cos(theta) A B p q
# A_00 B_00 a_00 sigma_00 gamma_00
# A_01 B_01 a_01 sigma_01 gamma_01
# A_11 B_11 a_11 sigma_11 gamma_11
# lambda_000 cos0_000 TTT
# lambda_001 cos0_001 TTB
# lambda_010 cos0_010 TBT
# lambda_011 cos0_011 TBB
# lambda_100 cos0_100 BTT
# lambda_101 cos0_101 BTB
# lambda_110 cos0_110 BBT
# lambda_111 cos0_111 BBB
Just to mark this transform.
Am I right?