Hi Guys,
I have installed and compiled the OpenKim library from the source, However, whenever I run my simulation it returns the error below
“WARNING: Using ‘neigh_modify every 1 delay 0 check yes’ setting during minimization (…/min.cpp:188)
ERROR: Not all per-type masses are set (…/atom.cpp:770)
Last command: minimize 1e-25 1e-25 5000 10000”
My simulation code can be found below
######################################
LAMMPS INPUT SCRIPT
Find minimum energy fcc (face-centered cubic) atomic configuration
Mark Tschopp
Syntax, lmp_exe < calc_fcc.in
######################################
INITIALIZATION
clear
kim init LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
######################################
ATOM DEFINITION
lattice fcc 4 orient x 1 1 0 orient y -1 1 0 orient z 0 0 1
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
replicate 1 1 1
######################################
DEFINE INTERATOMIC POTENTIAL
kim interactions Al
neighbor 2.0 bin
neigh_modify delay 10 check yes
######################################
DEFINE COMPUTES
compute eng all pe/atom
compute eatoms all reduce sum c_eng
#####################################################
MINIMIZATION
reset_timestep 0
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 10
thermo_style custom step pe lx ly lz press c_eatoms
min_style cg
minimize 1e-25 1e-25 5000 10000
variable natoms equal “count(all)”
variable teng equal “c_eatoms”
variable length equal “lx”
variable ecoh equal “v_teng/v_natoms”
print “Total energy (eV) = {teng};"
print "Number of atoms = {natoms};”
print “Lattice constant (Angstoms) = {length};"
print "Cohesive energy (eV) = {ecoh};”
print “All done!”
Can anyone offer any help please?