LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -42.5868 0) to (52.1537 42.5868 8.63254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00104 5.25 5.75503 Created 1757 atoms create_atoms CPU = 0.000714779 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00104 5.25 5.75503 Created 1757 atoms create_atoms CPU = 0.000569105 secs 1757 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 17 27 3 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 17 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15283.561 0 -15283.561 2633.3757 74 0 -15354.1 0 -15354.1 -11041.022 Loop time of 0.848491 on 1 procs for 74 steps with 3456 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15283.561175 -15354.0855954 -15354.0998339 Force two-norm initial, final = 71.406 0.45574 Force max component initial, final = 13.041 0.0778412 Final line search alpha, max atom move = 0.538264 0.0418991 Iterations, force evaluations = 74 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82272 | 0.82272 | 0.82272 | 0.0 | 96.96 Neigh | 0.0074301 | 0.0074301 | 0.0074301 | 0.0 | 0.88 Comm | 0.0080194 | 0.0080194 | 0.0080194 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01032 | | | 1.22 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8436 ave 8436 max 8436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296478 ave 296478 max 296478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296478 Ave neighs/atom = 85.7865 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.096 | 6.096 | 6.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -15354.1 0 -15354.1 -11041.022 38346.811 78 0 -15354.781 0 -15354.781 -1399.4221 38158.526 Loop time of 0.0312488 on 1 procs for 4 steps with 3456 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15354.0998339 -15354.779702 -15354.7806176 Force two-norm initial, final = 382.368 0.757454 Force max component initial, final = 290.844 0.281521 Final line search alpha, max atom move = 0.000125312 3.5278e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029683 | 0.029683 | 0.029683 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001273 | | | 4.07 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8449 ave 8449 max 8449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296496 ave 296496 max 296496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296496 Ave neighs/atom = 85.7917 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 17 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 6.233 | 6.233 | 6.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15354.781 0 -15354.781 -1399.4221 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8449 ave 8449 max 8449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296546 ave 296546 max 296546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296546 Ave neighs/atom = 85.8061 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) = 6.233 | 6.233 | 6.233 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 -15354.781 -15354.781 52.003631 85.173684 8.6149447 -1399.4221 -1399.4221 -7.9973481 -4178.4727 -11.796245 2.2212214 1395.9715 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8449 ave 8449 max 8449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148273 ave 148273 max 148273 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296546 ave 296546 max 296546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296546 Ave neighs/atom = 85.8061 Neighbor list builds = 0 Dangerous builds = 0 3456 -15354.7806175832 eV 2.22122142877025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01