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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -36.598898 0.0000000) to (25.876839 36.598898 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7504086 4.7438451 4.9800000 Created 439 atoms create_atoms CPU = 0.001 seconds 439 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7504086 4.7438451 4.9800000 Created 439 atoms create_atoms CPU = 0.000 seconds 439 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 = 8 21 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 856 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 = 8 21 2 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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3743.0316 0 -3743.0316 20831.385 53 0 -3788.7433 0 -3788.7433 -5756.2422 Loop time of 2.50808 on 1 procs for 53 steps with 856 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 = -3743.03158723541 -3788.73967220607 -3788.74325176215 Force two-norm initial, final = 55.412539 0.19740831 Force max component initial, final = 8.8378928 0.022510324 Final line search alpha, max atom move = 1.0000000 0.022510324 Iterations, force evaluations = 53 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4992 | 2.4992 | 2.4992 | 0.0 | 99.65 Neigh | 0.0035138 | 0.0035138 | 0.0035138 | 0.0 | 0.14 Comm | 0.0031922 | 0.0031922 | 0.0031922 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002189 | | | 0.09 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078.00 ave 5078 max 5078 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: 114048.0 ave 114048 max 114048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114048 Ave neighs/atom = 133.23364 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -3788.7433 0 -3788.7433 -5756.2422 9432.7553 55 0 -3788.7647 0 -3788.7647 -2327.8222 9415.162 Loop time of 0.148121 on 1 procs for 2 steps with 856 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 = -3788.74325176213 -3788.76467578944 -3788.76468918006 Force two-norm initial, final = 32.402525 0.21591162 Force max component initial, final = 23.468956 0.055490078 Final line search alpha, max atom move = 0.0024558286 0.00013627412 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14744 | 0.14744 | 0.14744 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001701 | 0.0001701 | 0.0001701 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005142 | | | 0.35 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5069.00 ave 5069 max 5069 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: 113922.0 ave 113922 max 113922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113922 Ave neighs/atom = 133.08645 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 = 8 21 2 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3788.7647 0 -3788.7647 -2327.8222 Loop time of 2.20002e-06 on 1 procs for 0 steps with 856 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: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5069.00 ave 5069 max 5069 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: 113984.0 ave 113984 max 113984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113984 Ave neighs/atom = 133.15888 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) = 5.106 | 5.106 | 5.106 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 -3788.7647 -3788.7647 25.85405 73.197796 4.975093 -2327.8222 -2327.8222 -9.4344213 -6981.8635 7.831434 2.3620664 412.30917 Loop time of 2.49996e-06 on 1 procs for 0 steps with 856 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5069.00 ave 5069 max 5069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56992.0 ave 56992 max 56992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113984.0 ave 113984 max 113984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113984 Ave neighs/atom = 133.15888 Neighbor list builds = 0 Dangerous builds = 0 856 -3788.76468918006 eV 2.36206635636583 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02