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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -44.230355 0.0000000) to (6.2546061 44.230355 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2546061 5.8968992 5.1068645 Created 122 atoms create_atoms CPU = 0.000 seconds 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2546061 5.8968992 5.1068645 Created 122 atoms create_atoms CPU = 0.000 seconds 122 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 28 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 236 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -993.97708 0 -993.97708 -8639.3471 354 0 -1001.1958 0 -1001.1958 -21787.168 Loop time of 3.54633 on 1 procs for 354 steps with 236 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 = -993.977081714511 -1001.19480976104 -1001.19580470707 Force two-norm initial, final = 5.1408066 0.089527929 Force max component initial, final = 2.2238772 0.016947064 Final line search alpha, max atom move = 1.0000000 0.016947064 Iterations, force evaluations = 354 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5262 | 3.5262 | 3.5262 | 0.0 | 99.43 Neigh | 0.0051346 | 0.0051346 | 0.0051346 | 0.0 | 0.14 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00392 | | | 0.11 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2642.00 ave 2642 max 2642 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: 21366.0 ave 21366 max 21366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21366 Ave neighs/atom = 90.533898 Neighbor list builds = 8 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 : 354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 354 0 -1001.1958 0 -1001.1958 -21787.168 2825.5612 378 0 -1002.4233 0 -1002.4233 -3669.1974 2791.6093 Loop time of 0.178223 on 1 procs for 24 steps with 236 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 = -1001.19580470707 -1002.42291475757 -1002.42329017276 Force two-norm initial, final = 97.105373 2.2134704 Force max component initial, final = 94.495487 1.7238496 Final line search alpha, max atom move = 0.013486687 0.023249020 Iterations, force evaluations = 24 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17687 | 0.17687 | 0.17687 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003379 | 0.0003379 | 0.0003379 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001012 | | | 0.57 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2657.00 ave 2657 max 2657 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: 21380.0 ave 21380 max 21380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21380 Ave neighs/atom = 90.593220 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1002.4233 0 -1002.4233 -3669.1974 Loop time of 1.70001e-06 on 1 procs for 0 steps with 236 atoms 176.5% 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 | | 1.7e-06 | | |100.00 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706.00 ave 2706 max 2706 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: 22380.0 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 94.830508 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) = 4.588 | 4.588 | 4.588 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 -1002.4233 -1002.4233 6.3232103 88.46071 4.9907589 -3669.1974 -3669.1974 764.34363 -12738.804 966.86836 2.4253233 328.44152 Loop time of 2.10002e-06 on 1 procs for 0 steps with 236 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: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706.00 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11190.0 ave 11190 max 11190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22380.0 ave 22380 max 22380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22380 Ave neighs/atom = 94.830508 Neighbor list builds = 0 Dangerous builds = 0 236 -1002.42329017276 eV 2.42532333030615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03