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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -44.900410 0.0000000) to (27.494028 44.900410 6.9834900) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4345206 4.3449251 4.6556600 Created 746 atoms create_atoms CPU = 0.001 seconds 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4345206 4.3449251 4.6556600 Created 746 atoms create_atoms CPU = 0.001 seconds 746 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 28 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1478 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5920.0279 0 -5920.0279 92456.652 122 0 -6297.7478 0 -6297.7478 -4269.9801 Loop time of 5.87416 on 1 procs for 122 steps with 1478 atoms 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5920.02788508891 -6297.74163451075 -6297.74780378196 Force two-norm initial, final = 544.67137 0.32205154 Force max component initial, final = 106.37917 0.050129969 Final line search alpha, max atom move = 0.91389953 0.045813755 Iterations, force evaluations = 122 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8219 | 5.8219 | 5.8219 | 0.0 | 99.11 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 0.25 Comm | 0.0095141 | 0.0095141 | 0.0095141 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02781 | | | 0.47 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5565.00 ave 5565 max 5565 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: 161780.0 ave 161780 max 161780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161780 Ave neighs/atom = 109.45873 Neighbor list builds = 3 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -6297.7478 0 -6297.7478 -4269.9801 17242.141 124 0 -6297.8123 0 -6297.8123 -126.9192 17199.279 Loop time of 0.151516 on 1 procs for 2 steps with 1478 atoms 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6297.74780378196 -6297.80943111048 -6297.81228863224 Force two-norm initial, final = 73.074664 0.77890724 Force max component initial, final = 52.517026 0.49925207 Final line search alpha, max atom move = 8.5431890e-05 4.2652048e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15088 | 0.15088 | 0.15088 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001311 | 0.0001311 | 0.0001311 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005093 | | | 0.34 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5566.00 ave 5566 max 5566 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: 161808.0 ave 161808 max 161808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161808 Ave neighs/atom = 109.47767 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.242 | 5.242 | 5.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6297.8123 0 -6297.8123 -126.9192 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1478 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5569.00 ave 5569 max 5569 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: 161908.0 ave 161908 max 161908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161908 Ave neighs/atom = 109.54533 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) = 5.242 | 5.242 | 5.242 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 -6297.8123 -6297.8123 27.458835 89.800821 6.975058 -126.9192 -126.9192 -46.44765 -379.75288 45.442917 2.259332 1043.6727 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1478 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5569.00 ave 5569 max 5569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80954.0 ave 80954 max 80954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161908.0 ave 161908 max 161908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161908 Ave neighs/atom = 109.54533 Neighbor list builds = 0 Dangerous builds = 0 1478 -6297.81228863224 eV 2.25933200854699 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06