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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -62.549673 0.0000000) to (25.534323 62.549673 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1202 atoms create_atoms CPU = 0.021 seconds 1202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1202 atoms create_atoms CPU = 0.001 seconds 1202 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 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2364 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 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9967.266 0 -9967.266 -7004.2111 523 0 -10043.672 0 -10043.672 -23666.072 Loop time of 48.447 on 1 procs for 523 steps with 2364 atoms 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9967.26595960298 -10043.6641154714 -10043.6719481571 Force two-norm initial, final = 8.9198225 0.28969864 Force max component initial, final = 2.6143487 0.050958280 Final line search alpha, max atom move = 0.87485136 0.044580921 Iterations, force evaluations = 523 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.153 | 48.153 | 48.153 | 0.0 | 99.39 Neigh | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.25 Comm | 0.064025 | 0.064025 | 0.064025 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1086 | | | 0.22 Nlocal: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 162034.0 ave 162034 max 162034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162034 Ave neighs/atom = 68.542301 Neighbor list builds = 17 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 : 523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press Volume 523 0 -10043.672 0 -10043.672 -23666.072 28254.938 550 0 -10057.125 0 -10057.125 4140.6613 27774.575 Loop time of 1.11646 on 1 procs for 27 steps with 2364 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10043.671948157 -10057.120974351 -10057.1251001451 Force two-norm initial, final = 1052.3295 1.1281533 Force max component initial, final = 1045.6588 0.11464068 Final line search alpha, max atom move = 8.9753891e-05 1.0289448e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005797 | | | 0.52 Nlocal: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6722.00 ave 6722 max 6722 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: 161840.0 ave 161840 max 161840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161840 Ave neighs/atom = 68.460237 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 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.315 | 5.315 | 5.315 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10057.125 0 -10057.125 4140.6613 Loop time of 1.9e-06 on 1 procs for 0 steps with 2364 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: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6736.00 ave 6736 max 6736 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: 162626.0 ave 162626 max 162626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162626 Ave neighs/atom = 68.792724 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) = 5.315 | 5.315 | 5.315 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 -10057.125 -10057.125 24.869403 125.09935 8.9274414 4140.6613 4140.6613 6.4408433 12418.019 -2.4758487 2.3941658 13647.888 Loop time of 2.2e-06 on 1 procs for 0 steps with 2364 atoms 136.4% 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: 2364.00 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6736.00 ave 6736 max 6736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81313.0 ave 81313 max 81313 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162626.0 ave 162626 max 162626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162626 Ave neighs/atom = 68.792724 Neighbor list builds = 0 Dangerous builds = 0 2364 -10057.1251001451 eV 2.39416582387855 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49