Dear lammps users,
thanks for the reply of steve, but i think i really got problem with electrostatic energy. follow you comment in the last email, i did single point calculation in both GULP and lammps with the same molecular configuration using only electrostatic potential. i use “coul/dsf” in lammps (in GULP, it is called “qwolf fennel”). the two parameter eta =0.01, cutoff = 12.0 in both codes. the “qwolf fennel” in GULP is defined as follows:
which is the same as is define in lammps coul/dsf. But here is the output from the two codes
lammps
Memory usage per processor = 5.43611 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -58.791128 KinEng = 0 Temp = 0
PotEng = -58.791128 E_bond = 0 E_angle = 0
E_dihed = 0 E_impro = 0 E_vdwl = 0
E_coul = -58.791128 E_long = 0 Press = -41130.15
GULP
Lattice summation method = Wolf et alModified method - smooth cut-off / consistent forces (Fennell-Gezelter)
Eta = 0.010000 Angstrom**-1
Cutoff = 12.000000 Angstrom
Time limit = Infinity
in.MZHB_SOD_minization (1.08 KB)
