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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -57.651189 0.0000000) to (40.763057 57.651189 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0840383 5.5926842 4.9800000 Created 1080 atoms create_atoms CPU = 0.002 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0840383 5.5926842 4.9800000 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 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 = 13 36 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 16 atoms, new total = 2144 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 = 13 36 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) = 5.248 | 5.248 | 5.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9390.2426 0 -9390.2426 25467.463 29 0 -9514.7227 0 -9514.7227 5339.9468 Loop time of 3.42581 on 1 procs for 29 steps with 2144 atoms 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9390.24262532829 -9514.71456871008 -9514.72267691056 Force two-norm initial, final = 109.46734 0.29874257 Force max component initial, final = 14.911414 0.024543821 Final line search alpha, max atom move = 1.0000000 0.024543821 Iterations, force evaluations = 29 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4195 | 3.4195 | 3.4195 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033725 | 0.0033725 | 0.0033725 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002978 | | | 0.09 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9686.00 ave 9686 max 9686 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: 186656.0 ave 186656 max 186656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186656 Ave neighs/atom = 87.059701 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.248 | 5.248 | 5.248 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -9514.7227 0 -9514.7227 5339.9468 23406.385 31 0 -9514.7918 0 -9514.7918 1833.4184 23450.12 Loop time of 0.247492 on 1 procs for 2 steps with 2144 atoms 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9514.72267691055 -9514.78449987809 -9514.79179728355 Force two-norm initial, final = 90.925672 7.2957421 Force max component initial, final = 85.708125 7.2843292 Final line search alpha, max atom move = 3.6268473e-05 0.00026419150 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2465 | 0.2465 | 0.2465 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007564 | | | 0.31 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9662.00 ave 9662 max 9662 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: 190064.0 ave 190064 max 190064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190064 Ave neighs/atom = 88.649254 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 = 13 36 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) = 5.386 | 5.386 | 5.386 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9514.7918 0 -9514.7918 1833.4184 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2144 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: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9662.00 ave 9662 max 9662 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: 189968.0 ave 189968 max 189968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189968 Ave neighs/atom = 88.604478 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) = 5.386 | 5.386 | 5.386 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 -9514.7918 -9514.7918 40.825424 115.30238 4.9816831 1833.4184 1833.4184 -18.609519 6016.7182 -497.85355 2.3333883 825.34595 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2144 atoms 181.8% 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: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9662.00 ave 9662 max 9662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94984.0 ave 94984 max 94984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189968.0 ave 189968 max 189968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189968 Ave neighs/atom = 88.604478 Neighbor list builds = 0 Dangerous builds = 0 2144 -9514.79179728355 eV 2.33338825257716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04