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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -53.574728 0.0000000) to (43.740627 53.574728 8.8671529) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3926800 5.1369556 5.9114353 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3926800 5.1369556 5.9114353 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 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 31 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 42 atoms, new total = 3472 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 31 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) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12170.268 0 -12170.268 5331.2352 51 0 -12247.882 0 -12247.882 -6391.7235 Loop time of 6.88268 on 1 procs for 51 steps with 3472 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 = -12170.2678660108 -12247.8697963822 -12247.8816943397 Force two-norm initial, final = 67.291283 0.29861304 Force max component initial, final = 11.103912 0.047327802 Final line search alpha, max atom move = 1.0000000 0.047327802 Iterations, force evaluations = 51 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8603 | 6.8603 | 6.8603 | 0.0 | 99.68 Neigh | 0.010424 | 0.010424 | 0.010424 | 0.0 | 0.15 Comm | 0.005509 | 0.005509 | 0.005509 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006415 | | | 0.09 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9871.00 ave 9871 max 9871 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: 459196.0 ave 459196 max 459196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459196 Ave neighs/atom = 132.25691 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -12247.882 0 -12247.882 -6391.7235 41558.434 55 0 -12248.263 0 -12248.263 -506.3147 41378.739 Loop time of 0.494459 on 1 procs for 4 steps with 3472 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 = -12247.8816943398 -12248.2602451292 -12248.2633970419 Force two-norm initial, final = 241.91773 0.39068733 Force max component initial, final = 186.23231 0.063385917 Final line search alpha, max atom move = 8.0783880e-05 5.1205603e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49264 | 0.49264 | 0.49264 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000347 | 0.000347 | 0.000347 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001469 | | | 0.30 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9853.00 ave 9853 max 9853 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: 459028.0 ave 459028 max 459028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459028 Ave neighs/atom = 132.20853 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 31 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) = 6.684 | 6.684 | 6.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12248.263 0 -12248.263 -506.3147 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3472 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: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863.00 ave 9863 max 9863 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: 459348.0 ave 459348 max 459348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459348 Ave neighs/atom = 132.30069 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) = 6.684 | 6.684 | 6.684 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 -12248.263 -12248.263 43.613247 107.14946 8.8545983 -506.3147 -506.3147 -0.57752262 -1517.5819 -0.78469338 2.287083 1685.0436 Loop time of 2.70002e-06 on 1 procs for 0 steps with 3472 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863.00 ave 9863 max 9863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229674.0 ave 229674 max 229674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459348.0 ave 459348 max 459348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459348 Ave neighs/atom = 132.30069 Neighbor list builds = 0 Dangerous builds = 0 3472 -12248.2633970419 eV 2.28708304898746 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07