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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -37.284516 0.0000000) to (17.574745 37.284516 4.0319231) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6999464 4.5784500 4.0319231 Created 229 atoms create_atoms CPU = 0.000 seconds 229 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6999464 4.5784500 4.0319231 Created 229 atoms create_atoms CPU = 0.000 seconds 229 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 = 6 25 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 454 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 = 6 25 2 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) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1876.4292 0 -1876.4292 46212.612 76 0 -1936.9003 0 -1936.9003 329.75806 Loop time of 1.0006 on 1 procs for 76 steps with 454 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1876.42922019538 -1936.89875377032 -1936.90025714182 Force two-norm initial, final = 136.72761 0.11553922 Force max component initial, final = 43.142143 0.022401527 Final line search alpha, max atom move = 1.0000000 0.022401527 Iterations, force evaluations = 76 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99202 | 0.99202 | 0.99202 | 0.0 | 99.14 Neigh | 0.0036591 | 0.0036591 | 0.0036591 | 0.0 | 0.37 Comm | 0.0029264 | 0.0029264 | 0.0029264 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001994 | | | 0.20 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2851.00 ave 2851 max 2851 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: 29372.0 ave 29372 max 29372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29372 Ave neighs/atom = 64.696035 Neighbor list builds = 3 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -1936.9003 0 -1936.9003 329.75806 5283.9631 78 0 -1936.9054 0 -1936.9054 675.22257 5282.8631 Loop time of 0.0224608 on 1 procs for 2 steps with 454 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 = -1936.90025714181 -1936.90431937417 -1936.90542142788 Force two-norm initial, final = 7.5687036 0.26136651 Force max component initial, final = 7.1984939 0.22500696 Final line search alpha, max atom move = 0.00021333289 4.8001383e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022242 | 0.022242 | 0.022242 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001643 | | | 0.73 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650.00 ave 2650 max 2650 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: 29368.0 ave 29368 max 29368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29368 Ave neighs/atom = 64.687225 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 = 6 25 2 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1936.9054 0 -1936.9054 675.22257 Loop time of 2.09999e-06 on 1 procs for 0 steps with 454 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 | | 2.1e-06 | | |100.00 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651.00 ave 2651 max 2651 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: 29368.0 ave 29368 max 29368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29368 Ave neighs/atom = 64.687225 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) = 4.591 | 4.591 | 4.591 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 -1936.9054 -1936.9054 17.590656 74.569031 4.0274376 675.22257 675.22257 -16.314016 2110.1455 -68.163758 2.2608012 322.03609 Loop time of 2.2e-06 on 1 procs for 0 steps with 454 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: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2651.00 ave 2651 max 2651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684.0 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29368.0 ave 29368 max 29368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29368 Ave neighs/atom = 64.687225 Neighbor list builds = 0 Dangerous builds = 0 454 -1936.90542142788 eV 2.26080117186309 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01