LAMMPS (1 Feb 2014) # Tikelia Wright, July 2012 # ------------------------ INITIALIZATION ---------------------- clear units metal dimension 3 boundary s s p atom_style atomic #atom_modify map array # ----------------------- ATOM DEFINITION ----------------------- lattice fcc 4.08 Lattice spacing in x,y,z = 4.08 4.08 4.08 region box block -40.0 40.0 -40.0 40.0 -4.0 4.0 create_box 1 box Created orthogonal box = (-163.2 -163.2 -16.32) to (163.2 163.2 16.32) 1 by 1 by 1 MPI processor grid lattice fcc 4.08 origin 0 0 0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.08 4.08 4.08 create_atoms 1 box Created 207368 atoms # ------------------------ FORCE FIELDS ----------------------- pair_style eam pair_coeff 1 1 Au_u3.eam neighbor 2.5 bin neigh_modify delay 10 check yes #---------------------------Settings---------------------------- compute csym all centro/atom fcc compute eng all pe/atom compute eatoms all reduce sum c_eng compute strs all stress/atom #----------------------Run Minimization------------------------- reset_timestep 0 thermo 100 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms #dump 1 all custom 100 dump.comp.* id type xs ys zs c_csym c_eng c_strs[1] c_strs[2] c_strs[3] dump 2 all atom 100 dump.almmm min_style cg minimize 1e-8 1e-8 100000 100000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Memory usage per processor = 159.639 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz eatoms 0 -812337.57 326.46528 326.46528 32.64 -3628.2188 -3324.3633 -3324.3633 -4235.9299 -812337.57 38 -812513.22 326.46528 326.46528 32.64 -1093.8731 -769.73033 -769.73033 -1742.1588 -812513.22 Loop time of 106.114 on 1 procs for 38 steps with 207368 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -812337.567952 -812513.213698 -812513.220812 Force two-norm initial, final = 47.3096 0.314202 Force max component initial, final = 1.0871 0.0227207 Final line search alpha, max atom move = 0.25 0.00568018 Iterations, force evaluations = 38 104 Pair time (%) = 103.264 (97.3148) Neigh time (%) = 0 (0) Comm time (%) = 0.207203 (0.195265) Outpt time (%) = 0 (0) Other time (%) = 2.64217 (2.48994) Nlocal: 207368 ave 207368 max 207368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90723 ave 90723 max 90723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36321e+07 ave 1.36321e+07 max 1.36321e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13632072 Ave neighs/atom = 65.7386 Neighbor list builds = 0 Dangerous builds = 0 min_modify dmax 0.02 ###################################### # SIMULATION DONE 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};" Total energy (eV) = -812513.220821199; print "Number of atoms = ${natoms};" Number of atoms = 207368; print "Lattice constant (Angstoms) = ${length};" Lattice constant (Angstoms) = 326.46528; print "Cohesive energy (eV) = ${ecoh};" Cohesive energy (eV) = -3.91821891912541; print "All done" All done