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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -43.811851 0.0000000) to (53.653224 43.811851 10.231268) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8285921 6.3720253 6.8208456 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8285921 6.3720253 6.8208456 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 55 atoms, new total = 2587 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.118 | 5.118 | 5.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18871.61 0 -18871.61 -8250.9684 465 0 -19069.906 0 -19069.906 -34354.959 Loop time of 34.0532 on 1 procs for 465 steps with 2587 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18871.610435683 -19069.8870866617 -19069.9059479483 Force two-norm initial, final = 44.942892 0.48073367 Force max component initial, final = 6.7976864 0.12069695 Final line search alpha, max atom move = 0.85522321 0.10322284 Iterations, force evaluations = 465 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.885 | 33.885 | 33.885 | 0.0 | 99.51 Neigh | 0.087219 | 0.087219 | 0.087219 | 0.0 | 0.26 Comm | 0.034253 | 0.034253 | 0.034253 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04626 | | | 0.14 Nlocal: 2587.00 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 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: 156092.0 ave 156092 max 156092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156092 Ave neighs/atom = 60.337070 Neighbor list builds = 14 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 : 465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.124 | 5.124 | 5.124 Mbytes Step Temp E_pair E_mol TotEng Press Volume 465 0 -19069.906 0 -19069.906 -34354.959 48100.201 481 0 -19079.383 0 -19079.383 -7449.1613 47393.725 Loop time of 0.694564 on 1 procs for 16 steps with 2587 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 = -19069.9059479482 -19079.3826624402 -19079.3829164217 Force two-norm initial, final = 1389.9296 1.5127412 Force max component initial, final = 1267.6853 0.24407433 Final line search alpha, max atom move = 0.00014593708 3.5619496e-05 Iterations, force evaluations = 16 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6905 | 0.6905 | 0.6905 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006357 | 0.0006357 | 0.0006357 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003427 | | | 0.49 Nlocal: 2587.00 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5826.00 ave 5826 max 5826 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: 155974.0 ave 155974 max 155974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155974 Ave neighs/atom = 60.291457 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 27 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.262 | 5.262 | 5.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19079.383 0 -19079.383 -7449.1613 Loop time of 1.99996e-06 on 1 procs for 0 steps with 2587 atoms 100.0% 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: 2587.00 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865.00 ave 5865 max 5865 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: 158488.0 ave 158488 max 158488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158488 Ave neighs/atom = 61.263239 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) = 5.262 | 5.262 | 5.262 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 -19079.383 -19079.383 52.86451 87.623701 10.231399 -7449.1613 -7449.1613 8.1298029 -22359.07 3.4557761 2.628218 15783.716 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2587 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2587.00 ave 2587 max 2587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865.00 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79244.0 ave 79244 max 79244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158488.0 ave 158488 max 158488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158488 Ave neighs/atom = 61.263239 Neighbor list builds = 0 Dangerous builds = 0 2587 -19079.3829164217 eV 2.62821798641586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34