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.
Note that:
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 tol
In GPUMD:
# 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?
Ke.