LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -38.413685 0.0000000) to (38.410072 38.413685 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0986821 5.0986821 3.6133156 Created 454 atoms create_atoms CPU = 0.000 seconds 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0986821 5.0986821 3.6133156 Created 454 atoms create_atoms CPU = 0.000 seconds 454 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 22 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 902 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3090.7672 0 -3090.7672 35172.588 68 0 -3184.8602 0 -3184.8602 419.18951 Loop time of 3.0611 on 1 procs for 68 steps with 902 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3090.76720709136 -3184.8570630708 -3184.86019374163 Force two-norm initial, final = 66.450850 0.18636596 Force max component initial, final = 14.376472 0.040000662 Final line search alpha, max atom move = 1.0000000 0.040000662 Iterations, force evaluations = 68 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 99.64 Neigh | 0.003444 | 0.003444 | 0.003444 | 0.0 | 0.11 Comm | 0.0045117 | 0.0045117 | 0.0045117 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002975 | | | 0.10 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6383.00 ave 6383 max 6383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119204.0 ave 119204 max 119204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119204 Ave neighs/atom = 132.15521 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3184.8602 0 -3184.8602 419.18951 10662.695 72 0 -3184.897 0 -3184.897 -165.67318 10667.786 Loop time of 0.158678 on 1 procs for 4 steps with 902 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3184.86019374164 -3184.89671080719 -3184.89699359382 Force two-norm initial, final = 20.103225 0.22828183 Force max component initial, final = 15.592953 0.046062550 Final line search alpha, max atom move = 0.00029781383 1.3718064e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15778 | 0.15778 | 0.15778 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002228 | 0.0002228 | 0.0002228 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006756 | | | 0.43 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378.00 ave 6378 max 6378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120056.0 ave 120056 max 120056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120056 Ave neighs/atom = 133.09978 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3184.897 0 -3184.897 -165.67318 Loop time of 2.30002e-06 on 1 procs for 0 steps with 902 atoms 130.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.3e-06 | | |100.00 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378.00 ave 6378 max 6378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120056.0 ave 120056 max 120056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120056 Ave neighs/atom = 133.09978 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.095 | 5.095 | 5.095 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3184.897 -3184.897 38.31929 76.827371 3.6236053 -165.67318 -165.67318 -3.5431894 -491.10306 -2.3732948 2.2955077 153.60769 Loop time of 2.30002e-06 on 1 procs for 0 steps with 902 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.3e-06 | | |100.00 Nlocal: 902.000 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378.00 ave 6378 max 6378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60028.0 ave 60028 max 60028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120056.0 ave 120056 max 120056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120056 Ave neighs/atom = 133.09978 Neighbor list builds = 0 Dangerous builds = 0 902 -3184.89699359382 eV 2.29550765875216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03