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 -55.039997 0.0000000) to (27.518192 55.039997 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133156 Created 466 atoms create_atoms CPU = 0.000 seconds 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133156 Created 466 atoms create_atoms CPU = 0.000 seconds 466 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 33 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 920 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3217.9192 0 -3217.9192 7117.2255 54 0 -3244.6474 0 -3244.6474 -4227.4436 Loop time of 1.65276 on 1 procs for 54 steps with 920 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 = -3217.91915524643 -3244.64495326125 -3244.64744485184 Force two-norm initial, final = 49.008919 0.15250278 Force max component initial, final = 11.057338 0.032505682 Final line search alpha, max atom move = 1.0000000 0.032505682 Iterations, force evaluations = 54 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.646 | 1.646 | 1.646 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042803 | 0.0042803 | 0.0042803 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002523 | | | 0.15 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805.00 ave 6805 max 6805 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: 121048.0 ave 121048 max 121048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121048 Ave neighs/atom = 131.57391 Neighbor list builds = 0 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3244.6474 0 -3244.6474 -4227.4436 10945.465 57 0 -3244.6987 0 -3244.6987 35.718185 10911.958 Loop time of 0.105503 on 1 procs for 3 steps with 920 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 = -3244.64744485184 -3244.69626655628 -3244.69866366475 Force two-norm initial, final = 44.756709 0.16357646 Force max component initial, final = 34.394075 0.026498226 Final line search alpha, max atom move = 0.00027735661 7.3494581e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10446 | 0.10446 | 0.10446 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000239 | 0.000239 | 0.000239 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008007 | | | 0.76 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6780.00 ave 6780 max 6780 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: 118192.0 ave 118192 max 118192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118192 Ave neighs/atom = 128.46957 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3244.6987 0 -3244.6987 35.718185 Loop time of 2.20002e-06 on 1 procs for 0 steps with 920 atoms 90.9% 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: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6790.00 ave 6790 max 6790 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: 118608.0 ave 118608 max 118608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118608 Ave neighs/atom = 128.92174 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) = 5.126 | 5.126 | 5.126 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 -3244.6987 -3244.6987 27.503115 110.07999 3.6042292 35.718185 35.718185 -1.6845558 107.93733 0.90177983 2.2882098 468.17641 Loop time of 2.4999e-06 on 1 procs for 0 steps with 920 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6790.00 ave 6790 max 6790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59304.0 ave 59304 max 59304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118608.0 ave 118608 max 118608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118608 Ave neighs/atom = 128.92174 Neighbor list builds = 0 Dangerous builds = 0 920 -3244.69866366475 eV 2.28820981955651 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01