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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -46.9676 0) to (33.2091 46.9676 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95658 4.55628 4.05714 Created 538 atoms create_atoms CPU = 0.000854969 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95658 4.55628 4.05714 Created 538 atoms create_atoms CPU = 0.000682116 secs 538 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 19 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1071 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.255 | 6.255 | 6.255 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4294.7273 0 -4294.7273 26304.54 275 0 -4423.9667 0 -4423.9667 27.621754 Loop time of 5.92225 on 1 procs for 275 steps with 1071 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 = -4294.72732755 -4423.96243567 -4423.96665406 Force two-norm initial, final = 143.311 0.307918 Force max component initial, final = 43.5042 0.0934723 Final line search alpha, max atom move = 0.829751 0.0775588 Iterations, force evaluations = 275 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.772 | 5.772 | 5.772 | 0.0 | 97.46 Neigh | 0.090315 | 0.090315 | 0.090315 | 0.0 | 1.53 Comm | 0.042959 | 0.042959 | 0.042959 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01699 | | | 0.29 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11571 ave 11571 max 11571 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: 418064 ave 418064 max 418064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418064 Ave neighs/atom = 390.349 Neighbor list builds = 8 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 : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.255 | 6.255 | 6.255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275 0 -4423.9667 0 -4423.9667 27.621754 12656.274 297 0 -4430.2645 0 -4430.2645 -20117.443 12797.891 Loop time of 0.264455 on 1 procs for 22 steps with 1071 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 = -4423.96665406 -4430.26424304 -4430.26449666 Force two-norm initial, final = 558.148 2.85101 Force max component initial, final = 541.205 2.25848 Final line search alpha, max atom move = 0.000766581 0.00173131 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2577 | 0.2577 | 0.2577 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00509 | | | 1.92 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11595 ave 11595 max 11595 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: 418072 ave 418072 max 418072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418072 Ave neighs/atom = 390.357 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.393 | 6.393 | 6.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4430.2645 0 -4430.2645 -20117.443 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1071 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11625 ave 11625 max 11625 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: 409414 ave 409414 max 409414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409414 Ave neighs/atom = 382.273 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) = 6.393 | 6.393 | 6.393 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 -4430.2645 -4430.2645 32.888593 93.935288 4.1425174 -20117.443 -20117.443 280.01173 -60625.625 -6.7146193 2.2114638 6312.7555 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1071 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: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11625 ave 11625 max 11625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204707 ave 204707 max 204707 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409414 ave 409414 max 409414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409414 Ave neighs/atom = 382.273 Neighbor list builds = 0 Dangerous builds = 0 1071 -4430.2644966635 eV 2.21146380381996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06