LAMMPS (24 Jan 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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -33.5758 0) to (33.5727 33.5758 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45655 4.45655 3.15825 Created 227 atoms create_atoms CPU = 0.000482082 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45655 4.45655 3.15825 Created 227 atoms create_atoms CPU = 0.000239134 secs 227 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 16 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 442 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2714.4321 0 -2714.4321 17831.875 116 0 -2804.6262 0 -2804.6262 -46797.776 Loop time of 0.459793 on 1 procs for 116 steps with 442 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 = -2714.43207651 -2804.62348984 -2804.62617555 Force two-norm initial, final = 145.29 0.278629 Force max component initial, final = 69.1447 0.0489119 Final line search alpha, max atom move = 0.839628 0.0410678 Iterations, force evaluations = 116 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44131 | 0.44131 | 0.44131 | 0.0 | 95.98 Neigh | 0.005883 | 0.005883 | 0.005883 | 0.0 | 1.28 Comm | 0.0088677 | 0.0088677 | 0.0088677 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003736 | | | 0.81 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 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: 71880 ave 71880 max 71880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71880 Ave neighs/atom = 162.624 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -2804.6262 0 -2804.6262 -46797.776 7120.1576 160 0 -2812.7628 0 -2812.7628 16389.166 6949.5588 Loop time of 0.0992949 on 1 procs for 44 steps with 442 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 = -2804.62617555 -2812.76151271 -2812.76277767 Force two-norm initial, final = 363.75 6.02642 Force max component initial, final = 362.716 3.55133 Final line search alpha, max atom move = 0.000216098 0.000767436 Iterations, force evaluations = 44 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091928 | 0.091928 | 0.091928 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005563 | | | 5.60 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5003 ave 5003 max 5003 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: 71916 ave 71916 max 71916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71916 Ave neighs/atom = 162.706 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 9 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2812.7628 0 -2812.7628 16389.166 Loop time of 9.53674e-07 on 1 procs for 0 steps with 442 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4963 ave 4963 max 4963 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: 71776 ave 71776 max 71776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71776 Ave neighs/atom = 162.389 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) = 4.615 | 4.615 | 4.615 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 -2812.7628 -2812.7628 34.187433 67.151674 3.0271497 16389.166 16389.166 -765.99235 50718.24 -784.75041 2.5943853 319.2136 Loop time of 1.90735e-06 on 1 procs for 0 steps with 442 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: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4963 ave 4963 max 4963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35888 ave 35888 max 35888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71776 ave 71776 max 71776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71776 Ave neighs/atom = 162.389 Neighbor list builds = 0 Dangerous builds = 0 442 -2812.76277766921 eV 2.59438526820957 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00