LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -57.3039 0) to (35.0891 57.3039 8.91264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65953 5.54518 5.94176 Created 1493 atoms create_atoms CPU = 0.000480175 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65953 5.54518 5.94176 Created 1493 atoms create_atoms CPU = 0.000343084 secs 1493 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.54 | 12.54 | 12.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9967.6669 0 -9967.6669 2758.3176 60 0 -10026.252 0 -10026.252 -8784.9294 Loop time of 2.21673 on 1 procs for 60 steps with 2952 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9967.66686459 -10026.2421463 -10026.2515845 Force two-norm initial, final = 62.7343 0.26831 Force max component initial, final = 10.5872 0.0133243 Final line search alpha, max atom move = 1 0.0133243 Iterations, force evaluations = 60 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1744 | 2.1744 | 2.1744 | 0.0 | 98.09 Neigh | 0.024312 | 0.024312 | 0.024312 | 0.0 | 1.10 Comm | 0.010817 | 0.010817 | 0.010817 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007163 | | | 0.32 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13501 ave 13501 max 13501 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: 937424 ave 937424 max 937424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 937424 Ave neighs/atom = 317.556 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.54 | 12.54 | 12.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -10026.252 0 -10026.252 -8784.9294 35841.994 63 0 -10026.61 0 -10026.61 -2462.3884 35681.989 Loop time of 0.095119 on 1 procs for 3 steps with 2952 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10026.2515845 -10026.6015014 -10026.6097691 Force two-norm initial, final = 225.802 1.86429 Force max component initial, final = 167.256 1.4118 Final line search alpha, max atom move = 3.70729e-05 5.23396e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093665 | 0.093665 | 0.093665 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001076 | | | 1.13 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13678 ave 13678 max 13678 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: 939300 ave 939300 max 939300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939300 Ave neighs/atom = 318.191 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10026.61 0 -10026.61 -2462.3884 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13807 ave 13807 max 13807 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: 939634 ave 939634 max 939634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939634 Ave neighs/atom = 318.304 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) = 12.05 | 12.05 | 12.05 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 -10026.61 -10026.61 35.015676 114.60774 8.8914498 -2462.3884 -2462.3884 63.259513 -7397.4777 -52.946977 2.3244245 861.34819 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13807 ave 13807 max 13807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 469817 ave 469817 max 469817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939634 ave 939634 max 939634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939634 Ave neighs/atom = 318.304 Neighbor list builds = 0 Dangerous builds = 0 2952 -10026.6097690976 eV 2.32442452717855 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02