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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 -81.206275 0.0000000) to (46.882126 81.206275 7.0148038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2975991 6.4638587 7.0148038 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2975991 6.4638587 7.0148038 Created 1610 atoms create_atoms CPU = 0.003 seconds 1610 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 = 14 47 3 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 30 atoms, new total = 3190 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 = 14 47 3 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) = 5.844 | 5.844 | 5.844 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10639.32 0 -10639.32 3562.4995 72 0 -10693.069 0 -10693.069 -2266.5704 Loop time of 5.5292 on 1 procs for 72 steps with 3190 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10639.3198137903 -10693.0607085608 -10693.0694653822 Force two-norm initial, final = 60.350356 0.37579184 Force max component initial, final = 13.104525 0.10243906 Final line search alpha, max atom move = 0.83623633 0.085663268 Iterations, force evaluations = 72 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5024 | 5.5024 | 5.5024 | 0.0 | 99.51 Neigh | 0.0094318 | 0.0094318 | 0.0094318 | 0.0 | 0.17 Comm | 0.0085574 | 0.0085574 | 0.0085574 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008836 | | | 0.16 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10298.0 ave 10298 max 10298 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: 249284.0 ave 249284 max 249284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249284 Ave neighs/atom = 78.145455 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.844 | 5.844 | 5.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -10693.069 0 -10693.069 -2266.5704 53412.44 74 0 -10693.148 0 -10693.148 -533.17728 53291.557 Loop time of 0.171987 on 1 procs for 2 steps with 3190 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 = -10693.0694653822 -10693.1431481253 -10693.147846843 Force two-norm initial, final = 96.272930 4.0856586 Force max component initial, final = 77.740951 3.6926950 Final line search alpha, max atom move = 4.7298687e-05 0.00017465963 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17083 | 0.17083 | 0.17083 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002415 | 0.0002415 | 0.0002415 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009163 | | | 0.53 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10280.0 ave 10280 max 10280 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: 249488.0 ave 249488 max 249488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249488 Ave neighs/atom = 78.209404 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 = 14 47 3 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) = 5.982 | 5.982 | 5.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10693.148 0 -10693.148 -533.17728 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3190 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10289.0 ave 10289 max 10289 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: 250184.0 ave 250184 max 250184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250184 Ave neighs/atom = 78.427586 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) = 5.982 | 5.982 | 5.982 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 -10693.148 -10693.148 46.840213 162.41255 7.0051907 -533.17728 -533.17728 110.91926 -1659.2179 -51.233153 2.5386789 1282.458 Loop time of 2.5999e-06 on 1 procs for 0 steps with 3190 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10289.0 ave 10289 max 10289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125092.0 ave 125092 max 125092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250184.0 ave 250184 max 250184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250184 Ave neighs/atom = 78.427586 Neighbor list builds = 0 Dangerous builds = 0 3190 -10693.147846843 eV 2.53867892371628 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05