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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -71.754195 0.0000000) to (43.938072 71.754195 8.8768310) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0812736 5.1250408 5.9178874 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0812736 5.1250408 5.9178874 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 4656 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19359.562 0 -19359.562 -2370.8641 902 0 -19666.227 0 -19666.227 -18308.047 Loop time of 262.391 on 1 procs for 902 steps with 4656 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 = -19359.5623986679 -19666.2079208229 -19666.2266947151 Force two-norm initial, final = 47.908936 0.57133017 Force max component initial, final = 6.0681220 0.19915344 Final line search alpha, max atom move = 0.50839258 0.10124813 Iterations, force evaluations = 902 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.69 | 261.69 | 261.69 | 0.0 | 99.73 Neigh | 0.39768 | 0.39768 | 0.39768 | 0.0 | 0.15 Comm | 0.14472 | 0.14472 | 0.14472 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1625 | | | 0.06 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12678.0 ave 12678 max 12678 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: 572648.0 ave 572648 max 572648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572648 Ave neighs/atom = 122.99141 Neighbor list builds = 22 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 : 902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 902 0 -19666.227 0 -19666.227 -18308.047 55972.698 938 0 -19727.747 0 -19727.747 -20550.486 55953.346 Loop time of 6.05036 on 1 procs for 36 steps with 4656 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 = -19666.2266947151 -19727.7445283506 -19727.7469140078 Force two-norm initial, final = 2559.7072 4.3341858 Force max component initial, final = 1975.6611 1.0924387 Final line search alpha, max atom move = 9.2788925e-05 0.00010136621 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0157 | 6.0157 | 6.0157 | 0.0 | 99.43 Neigh | 0.017973 | 0.017973 | 0.017973 | 0.0 | 0.30 Comm | 0.0028372 | 0.0028372 | 0.0028372 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01384 | | | 0.23 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12510.0 ave 12510 max 12510 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: 554996.0 ave 554996 max 554996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554996 Ave neighs/atom = 119.20017 Neighbor list builds = 1 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 10.54 | 10.54 | 10.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19727.747 0 -19727.747 -20550.486 Loop time of 2.10002e-06 on 1 procs for 0 steps with 4656 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12447.0 ave 12447 max 12447 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: 558840.0 ave 558840 max 558840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558840 Ave neighs/atom = 120.02577 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) = 10.54 | 10.54 | 10.54 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 -19727.747 -19727.747 42.449466 143.50839 9.1849446 -20550.486 -20550.486 16.060666 -61635.153 -32.366815 2.2340393 4059.2821 Loop time of 2.80002e-06 on 1 procs for 0 steps with 4656 atoms 142.9% 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 | | 2.8e-06 | | |100.00 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12447.0 ave 12447 max 12447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279420.0 ave 279420 max 279420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558840.0 ave 558840 max 558840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558840 Ave neighs/atom = 120.02577 Neighbor list builds = 0 Dangerous builds = 0 4656 -19727.7469140078 eV 2.23403925287539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:04:29