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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -64.610535 0.0000000) to (22.842012 64.610535 5.0449566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1283448 5.5152289 5.0449566 Created 658 atoms create_atoms CPU = 0.001 seconds 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1283448 5.5152289 5.0449566 Created 658 atoms create_atoms CPU = 0.001 seconds 658 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 47 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1300 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5454.7476 0 -5454.7476 885.90857 136 0 -5492.1758 0 -5492.1758 28481.297 Loop time of 4.4174 on 1 procs for 136 steps with 1300 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5454.74763145838 -5492.17059300699 -5492.17580033914 Force two-norm initial, final = 33.008473 0.35485033 Force max component initial, final = 11.126217 0.050800124 Final line search alpha, max atom move = 1.0000000 0.050800124 Iterations, force evaluations = 136 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3989 | 4.3989 | 4.3989 | 0.0 | 99.58 Neigh | 0.0027462 | 0.0027462 | 0.0027462 | 0.0 | 0.06 Comm | 0.0078648 | 0.0078648 | 0.0078648 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007893 | | | 0.18 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4988.00 ave 4988 max 4988 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: 71688.0 ave 71688 max 71688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71688 Ave neighs/atom = 55.144615 Neighbor list builds = 1 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -5492.1758 0 -5492.1758 28481.297 14891.043 144 0 -5493.153 0 -5493.153 7832.329 14976.397 Loop time of 0.17829 on 1 procs for 8 steps with 1300 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 = -5492.17580033914 -5493.15139227548 -5493.15300520414 Force two-norm initial, final = 338.05816 8.1839150 Force max component initial, final = 299.78328 8.1071202 Final line search alpha, max atom move = 7.7024639e-05 0.00062444801 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17664 | 0.17664 | 0.17664 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003034 | 0.0003034 | 0.0003034 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001346 | | | 0.75 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5012.00 ave 5012 max 5012 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: 75152.0 ave 75152 max 75152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75152 Ave neighs/atom = 57.809231 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.806 | 4.806 | 4.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5493.153 0 -5493.153 7832.329 Loop time of 1.8999e-06 on 1 procs for 0 steps with 1300 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5000.00 ave 5000 max 5000 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: 73480.0 ave 73480 max 73480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73480 Ave neighs/atom = 56.523077 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) = 4.806 | 4.806 | 4.806 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 -5493.153 -5493.153 23.00139 129.22107 5.0387165 7832.329 7832.329 873.35208 22585.136 38.499145 2.3564671 820.20178 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1300 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5000.00 ave 5000 max 5000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36740.0 ave 36740 max 36740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73480.0 ave 73480 max 73480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73480 Ave neighs/atom = 56.523077 Neighbor list builds = 0 Dangerous builds = 0 1300 -5493.15300520414 eV 2.35646705190502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04