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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -46.8861 0) to (33.1514 46.8861 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94798 4.54837 4.05009 Created 538 atoms create_atoms CPU = 0.00137401 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94798 4.54837 4.05009 Created 538 atoms create_atoms CPU = 0.00107408 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 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 11.9775 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.103 | 7.103 | 7.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4343.7034 0 -4343.7034 26812.993 256 0 -4474.0273 0 -4474.0273 2681.4714 Loop time of 11.6112 on 1 procs for 256 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 = -4343.70336436 -4474.02302305 -4474.02731227 Force two-norm initial, final = 144.442 0.309594 Force max component initial, final = 43.8158 0.0819672 Final line search alpha, max atom move = 1 0.0819672 Iterations, force evaluations = 256 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 98.03 Neigh | 0.14669 | 0.14669 | 0.14669 | 0.0 | 1.26 Comm | 0.061305 | 0.061305 | 0.061305 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02112 | | | 0.18 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15078 ave 15078 max 15078 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: 638854 ave 638854 max 638854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638854 Ave neighs/atom = 596.502 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.104 | 7.104 | 7.104 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256 0 -4474.0273 0 -4474.0273 2681.4714 12590.456 281 0 -4480.6756 0 -4480.6756 -18837.275 12739.527 Loop time of 0.701658 on 1 procs for 25 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 = -4474.02731227 -4480.67408121 -4480.67563306 Force two-norm initial, final = 573.187 8.311 Force max component initial, final = 561.639 7.46104 Final line search alpha, max atom move = 0.00380978 0.0284249 Iterations, force evaluations = 25 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68801 | 0.68801 | 0.68801 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033841 | 0.0033841 | 0.0033841 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01027 | | | 1.46 Nlocal: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15099 ave 15099 max 15099 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: 637274 ave 637274 max 637274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637274 Ave neighs/atom = 595.027 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.242 | 7.242 | 7.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4480.6756 0 -4480.6756 -18837.275 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1071 atoms 314.6% 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: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15232 ave 15232 max 15232 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: 637432 ave 637432 max 637432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637432 Ave neighs/atom = 595.175 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) = 7.242 | 7.242 | 7.242 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 -4480.6756 -4480.6756 32.821785 93.772169 4.1392069 -18837.275 -18837.275 929.00085 -57015.006 -425.81967 2.2176995 6205.2028 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: 15232 ave 15232 max 15232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318716 ave 318716 max 318716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 637432 ave 637432 max 637432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637432 Ave neighs/atom = 595.175 Neighbor list builds = 0 Dangerous builds = 0 1071 -4480.67563305826 eV 2.21769954929556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12