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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -51.580415 0.0000000) to (36.470308 51.580415 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7208326 4.5508945 5.1068646 Created 821 atoms create_atoms CPU = 0.001 seconds 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7208326 4.5508945 5.1068646 Created 821 atoms create_atoms CPU = 0.001 seconds 821 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 35 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 1613 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.117 | 5.117 | 5.117 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6778.4096 0 -6778.4096 768.3338 586 0 -6846.1163 0 -6846.1163 -13724.224 Loop time of 31.8777 on 1 procs for 586 steps with 1613 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6778.40959066679 -6846.10948755678 -6846.11627583136 Force two-norm initial, final = 39.121396 0.30897903 Force max component initial, final = 7.7179710 0.097481133 Final line search alpha, max atom move = 0.68001707 0.066288834 Iterations, force evaluations = 586 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.731 | 31.731 | 31.731 | 0.0 | 99.54 Neigh | 0.050178 | 0.050178 | 0.050178 | 0.0 | 0.16 Comm | 0.05427 | 0.05427 | 0.05427 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04178 | | | 0.13 Nlocal: 1613.00 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6369.00 ave 6369 max 6369 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: 110484.0 ave 110484 max 110484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110484 Ave neighs/atom = 68.495970 Neighbor list builds = 13 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 : 586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.117 | 5.117 | 5.117 Mbytes Step Temp E_pair E_mol TotEng Press Volume 586 0 -6846.1163 0 -6846.1163 -13724.224 19213.593 597 0 -6849.1071 0 -6849.1071 12831.702 18910.468 Loop time of 0.343747 on 1 procs for 11 steps with 1613 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 = -6846.11627583136 -6849.10435699421 -6849.10713357351 Force two-norm initial, final = 507.75516 2.4826276 Force max component initial, final = 407.80854 2.0770994 Final line search alpha, max atom move = 9.9471848e-05 0.00020661291 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3414 | 0.3414 | 0.3414 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004819 | 0.0004819 | 0.0004819 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001863 | | | 0.54 Nlocal: 1613.00 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6369.00 ave 6369 max 6369 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: 110458.0 ave 110458 max 110458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110458 Ave neighs/atom = 68.479851 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.252 | 5.252 | 5.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6849.1071 0 -6849.1071 12831.702 Loop time of 2.30013e-06 on 1 procs for 0 steps with 1613 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: 1613.00 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6432.00 ave 6432 max 6432 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: 111474.0 ave 111474 max 111474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111474 Ave neighs/atom = 69.109733 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) = 5.252 | 5.252 | 5.252 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 -6849.1071 -6849.1071 36.266027 103.16083 5.054608 12831.702 12831.702 -99.045946 38768.332 -174.18008 2.2139039 3563.0817 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1613 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1613.00 ave 1613 max 1613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6432.00 ave 6432 max 6432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55737.0 ave 55737 max 55737 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111474.0 ave 111474 max 111474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111474 Ave neighs/atom = 69.109733 Neighbor list builds = 0 Dangerous builds = 0 1613 -6849.10713357351 eV 2.21390388544742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32