LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -50.708 0) to (35.854 50.708 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86906 4.69493 3.98378 Created 650 atoms create_atoms CPU = 0.00108218 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86906 4.69493 3.98378 Created 650 atoms create_atoms CPU = 0.000674009 secs 650 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 26 1 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1295 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.488 | 5.488 | 5.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4975.8792 0 -4975.8792 41662.284 571 0 -5197.5203 0 -5197.5203 77866.476 Loop time of 6.44284 on 1 procs for 571 steps with 1295 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 = -4975.8792175 -5197.51590955 -5197.5203054 Force two-norm initial, final = 276.349 0.262096 Force max component initial, final = 82.8327 0.0519816 Final line search alpha, max atom move = 1 0.0519816 Iterations, force evaluations = 571 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2982 | 6.2982 | 6.2982 | 0.0 | 97.75 Neigh | 0.046993 | 0.046993 | 0.046993 | 0.0 | 0.73 Comm | 0.064283 | 0.064283 | 0.064283 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03337 | | | 0.52 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9590 ave 9590 max 9590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244554 ave 244554 max 244554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244554 Ave neighs/atom = 188.845 Neighbor list builds = 7 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.489 | 5.489 | 5.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 571 0 -5197.5203 0 -5197.5203 77866.476 14485.687 612 0 -5215.5086 0 -5215.5086 1087.2641 15057.513 Loop time of 0.251019 on 1 procs for 41 steps with 1295 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 = -5197.5203054 -5215.50530176 -5215.50863026 Force two-norm initial, final = 1059.18 6.83547 Force max component initial, final = 796.877 4.22919 Final line search alpha, max atom move = 0.000143415 0.00060653 Iterations, force evaluations = 41 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24126 | 0.24126 | 0.24126 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022655 | 0.0022655 | 0.0022655 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007493 | | | 2.99 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9525 ave 9525 max 9525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246090 ave 246090 max 246090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246090 Ave neighs/atom = 190.031 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.613 | 5.613 | 5.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5215.5086 0 -5215.5086 1087.2641 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1295 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234586 ave 234586 max 234586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234586 Ave neighs/atom = 181.147 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) = 5.613 | 5.613 | 5.613 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 -5215.5086 -5215.5086 35.978627 101.41603 4.1266919 1087.2641 1087.2641 -451.56598 3638.1711 75.187075 2.2848851 6428.917 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1295 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117293 ave 117293 max 117293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234586 ave 234586 max 234586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234586 Ave neighs/atom = 181.147 Neighbor list builds = 0 Dangerous builds = 0 1295 -5215.50863025586 eV 2.28488512312775 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06