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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -41.7064 0) to (14.7443 41.7064 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36157 4.739 4.44558 Created 178 atoms create_atoms CPU = 0.00062108 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36157 4.739 4.44558 Created 178 atoms create_atoms CPU = 0.000399828 secs 178 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 17 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 354 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.891 | 4.891 | 4.891 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2070.2252 0 -2070.2252 173612.66 113 0 -2373.7679 0 -2373.7679 21898.164 Loop time of 0.990232 on 1 procs for 113 steps with 354 atoms 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2070.22517811 -2373.76557332 -2373.76787404 Force two-norm initial, final = 498.795 0.269887 Force max component initial, final = 135.249 0.0386262 Final line search alpha, max atom move = 0.92453 0.0357111 Iterations, force evaluations = 113 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96096 | 0.96096 | 0.96096 | 0.0 | 97.04 Neigh | 0.016109 | 0.016109 | 0.016109 | 0.0 | 1.63 Comm | 0.0098519 | 0.0098519 | 0.0098519 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003316 | | | 0.33 Nlocal: 354 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 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: 96814 ave 96814 max 96814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96814 Ave neighs/atom = 273.486 Neighbor list builds = 5 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.892 | 4.892 | 4.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -2373.7679 0 -2373.7679 21898.164 5467.4638 142 0 -2379.2667 0 -2379.2667 6932.4188 5489.4605 Loop time of 0.112158 on 1 procs for 29 steps with 354 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 = -2373.76787404 -2379.26500195 -2379.26668418 Force two-norm initial, final = 390.441 4.7522 Force max component initial, final = 363.159 2.84634 Final line search alpha, max atom move = 0.00036917 0.00105078 Iterations, force evaluations = 29 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10646 | 0.10646 | 0.10646 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004229 | | | 3.77 Nlocal: 354 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 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: 96844 ave 96844 max 96844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96844 Ave neighs/atom = 273.571 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.641 | 4.641 | 4.641 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2379.2667 0 -2379.2667 6932.4188 Loop time of 2.14577e-06 on 1 procs for 0 steps with 354 atoms 139.8% 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: 354 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4926 ave 4926 max 4926 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: 97602 ave 97602 max 97602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97602 Ave neighs/atom = 275.712 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) = 4.641 | 4.641 | 4.641 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 -2379.2667 -2379.2667 14.473735 83.412775 4.5469114 6932.4188 6932.4188 485.16392 21161.773 -849.68036 2.5712692 1685.7386 Loop time of 1.90735e-06 on 1 procs for 0 steps with 354 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: 354 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4926 ave 4926 max 4926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48801 ave 48801 max 48801 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97602 ave 97602 max 97602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97602 Ave neighs/atom = 275.712 Neighbor list builds = 0 Dangerous builds = 0 354 -2379.26668418008 eV 2.5712691840357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01