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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -36.451124 0.0000000) to (25.772812 36.451124 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7727430 4.9497638 4.0498067 Created 326 atoms create_atoms CPU = 0.001 seconds 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7727430 4.9497638 4.0498067 Created 326 atoms create_atoms CPU = 0.000 seconds 326 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 23 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 644 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2714.1274 0 -2714.1274 15606.55 40 0 -2748.0524 0 -2748.0524 -1414.9308 Loop time of 1.84002 on 1 procs for 40 steps with 644 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 = -2714.12740801335 -2748.05062009939 -2748.05240120439 Force two-norm initial, final = 67.730591 0.16233444 Force max component initial, final = 21.169969 0.045811619 Final line search alpha, max atom move = 1.0000000 0.045811619 Iterations, force evaluations = 40 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8367 | 1.8367 | 1.8367 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019239 | 0.0019239 | 0.0019239 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00135 | | | 0.07 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3912.00 ave 3912 max 3912 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: 70856.0 ave 70856 max 70856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70856 Ave neighs/atom = 110.02484 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2748.0524 0 -2748.0524 -1414.9308 7609.1655 42 0 -2748.0615 0 -2748.0615 -266.6108 7604.0334 Loop time of 0.0798563 on 1 procs for 2 steps with 644 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 = -2748.05240120439 -2748.06037356465 -2748.06153130387 Force two-norm initial, final = 15.025398 1.0406569 Force max component initial, final = 15.013982 0.97329971 Final line search alpha, max atom move = 0.00018837076 0.00018334121 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079535 | 0.079535 | 0.079535 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.93e-05 | 7.93e-05 | 7.93e-05 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002423 | | | 0.30 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3912.00 ave 3912 max 3912 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: 70568.0 ave 70568 max 70568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70568 Ave neighs/atom = 109.57764 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.644 | 4.644 | 4.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2748.0615 0 -2748.0615 -266.6108 Loop time of 2.09999e-06 on 1 procs for 0 steps with 644 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: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3912.00 ave 3912 max 3912 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: 70580.0 ave 70580 max 70580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70580 Ave neighs/atom = 109.59627 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) = 4.644 | 4.644 | 4.644 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 -2748.0615 -2748.0615 25.784671 72.902249 4.0452141 -266.6108 -266.6108 -69.254941 -525.73491 -204.84253 2.259841 464.28973 Loop time of 2.49999e-06 on 1 procs for 0 steps with 644 atoms 120.0% 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: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3912.00 ave 3912 max 3912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35290.0 ave 35290 max 35290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70580.0 ave 70580 max 70580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70580 Ave neighs/atom = 109.59627 Neighbor list builds = 0 Dangerous builds = 0 644 -2748.06153130387 eV 2.25984096262204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02