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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -36.829735 0.0000000) to (31.892359 36.829735 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7242695 5.6655575 6.2546061 Created 630 atoms create_atoms CPU = 0.001 seconds 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7242695 5.6655575 6.2546061 Created 629 atoms create_atoms CPU = 0.001 seconds 629 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 = 10 23 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 1229 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 = 10 23 2 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) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5133.511 0 -5133.511 3944.9996 60 0 -5193.2142 0 -5193.2142 -15907.018 Loop time of 4.98485 on 1 procs for 60 steps with 1229 atoms 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5133.51099269033 -5193.20933315599 -5193.21420790643 Force two-norm initial, final = 54.604381 0.23272593 Force max component initial, final = 14.233495 0.080765719 Final line search alpha, max atom move = 1.0000000 0.080765719 Iterations, force evaluations = 60 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9722 | 4.9722 | 4.9722 | 0.0 | 99.75 Neigh | 0.0067217 | 0.0067217 | 0.0067217 | 0.0 | 0.13 Comm | 0.0029946 | 0.0029946 | 0.0029946 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002906 | | | 0.06 Nlocal: 1229.00 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4864.00 ave 4864 max 4864 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: 106654.0 ave 106654 max 106654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106654 Ave neighs/atom = 86.781123 Neighbor list builds = 2 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -5193.2142 0 -5193.2142 -15907.018 14693.159 68 0 -5193.8322 0 -5193.8322 -3868.7583 14586.666 Loop time of 0.55226 on 1 procs for 8 steps with 1229 atoms 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5193.21420790643 -5193.83166445928 -5193.83223951626 Force two-norm initial, final = 186.13669 2.1105990 Force max component initial, final = 168.85246 1.8924629 Final line search alpha, max atom move = 0.00023904893 0.00045239124 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55078 | 0.55078 | 0.55078 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002901 | 0.0002901 | 0.0002901 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001191 | | | 0.22 Nlocal: 1229.00 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871.00 ave 4871 max 4871 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: 107272.0 ave 107272 max 107272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107272 Ave neighs/atom = 87.283971 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 = 10 23 2 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) = 5.172 | 5.172 | 5.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5193.8322 0 -5193.8322 -3868.7583 Loop time of 2.2e-06 on 1 procs for 0 steps with 1229 atoms 90.9% 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 | | 2.2e-06 | | |100.00 Nlocal: 1229.00 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899.00 ave 4899 max 4899 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: 107528.0 ave 107528 max 107528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107528 Ave neighs/atom = 87.492270 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) = 5.172 | 5.172 | 5.172 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 -5193.8322 -5193.8322 31.666149 73.659469 6.2536303 -3868.7583 -3868.7583 -206.39079 -11311.163 -88.721223 2.2929197 1191.4461 Loop time of 2.3e-06 on 1 procs for 0 steps with 1229 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: 1229.00 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899.00 ave 4899 max 4899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53764.0 ave 53764 max 53764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107528.0 ave 107528 max 107528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107528 Ave neighs/atom = 87.492270 Neighbor list builds = 0 Dangerous builds = 0 1229 -5193.83223951626 eV 2.29291969124306 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06