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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -40.852273 0.0000000) to (13.616324 40.852273 3.3024436) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0048011 4.0048011 3.3024436 Created 103 atoms create_atoms CPU = 0.000 seconds 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0048011 4.0048011 3.3024436 Created 103 atoms create_atoms CPU = 0.000 seconds 103 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 = 5 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 202 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 = 5 25 2 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) = 4.389 | 4.389 | 4.389 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1479.9576 0 -1479.9576 7787.5697 80 0 -1500.7565 0 -1500.7565 -9014.7395 Loop time of 0.402078 on 1 procs for 80 steps with 202 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1479.95762966127 -1500.75558984693 -1500.75646533688 Force two-norm initial, final = 46.135977 0.084673103 Force max component initial, final = 20.367652 0.015751988 Final line search alpha, max atom move = 1.0000000 0.015751988 Iterations, force evaluations = 80 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39801 | 0.39801 | 0.39801 | 0.0 | 98.99 Neigh | 0.0013157 | 0.0013157 | 0.0013157 | 0.0 | 0.33 Comm | 0.0017193 | 0.0017193 | 0.0017193 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00103 | | | 0.26 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2098.00 ave 2098 max 2098 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: 11992.0 ave 11992 max 11992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11992 Ave neighs/atom = 59.366337 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.389 | 4.389 | 4.389 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1500.7565 0 -1500.7565 -9014.7395 3674.0198 88 0 -1500.894 0 -1500.894 2317.4508 3652.3749 Loop time of 0.0215997 on 1 procs for 8 steps with 202 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 = -1500.75646533688 -1500.89378387939 -1500.89399626675 Force two-norm initial, final = 43.807687 0.90758471 Force max component initial, final = 41.021170 0.85195537 Final line search alpha, max atom move = 0.00073124092 0.00062298463 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021238 | 0.021238 | 0.021238 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.78e-05 | 8.78e-05 | 8.78e-05 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002737 | | | 1.27 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1999.00 ave 1999 max 1999 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: 11858.0 ave 11858 max 11858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11858 Ave neighs/atom = 58.702970 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 = 5 25 1 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) = 4.540 | 4.540 | 4.540 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1500.894 0 -1500.894 2317.4508 Loop time of 1.80001e-06 on 1 procs for 0 steps with 202 atoms 111.1% 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 | | 1.8e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2308.00 ave 2308 max 2308 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: 12240.0 ave 12240 max 12240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12240 Ave neighs/atom = 60.594059 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) = 4.540 | 4.540 | 4.540 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 -1500.894 -1500.894 13.633273 81.704547 3.2789062 2317.4508 2317.4508 374.18995 6472.3589 105.80354 2.7028474 220.24551 Loop time of 1.79996e-06 on 1 procs for 0 steps with 202 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2308.00 ave 2308 max 2308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6120.00 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12240.0 ave 12240 max 12240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12240 Ave neighs/atom = 60.594059 Neighbor list builds = 0 Dangerous builds = 0 202 -1500.89399626675 eV 2.70284738738053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00