LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -64.0402 0) to (64.0361 64.0402 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63518 5.63518 4.05 Created 1002 atoms create_atoms CPU = 0.000316858 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63518 5.63518 4.05 Created 1002 atoms create_atoms CPU = 0.000174046 secs 1002 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 34 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1980 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.605 | 5.605 | 5.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6621.5201 0 -6621.5201 845.85224 587 0 -6644.588 0 -6644.588 -2940.4602 Loop time of 5.52588 on 1 procs for 587 steps with 1980 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6621.52014319 -6644.58799749 -6644.58799749 Force two-norm initial, final = 26.242 3.33947e-05 Force max component initial, final = 6.11517 6.56824e-06 Final line search alpha, max atom move = 1 6.56824e-06 Iterations, force evaluations = 587 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3973 | 5.3973 | 5.3973 | 0.0 | 97.67 Neigh | 0.0095451 | 0.0095451 | 0.0095451 | 0.0 | 0.17 Comm | 0.072798 | 0.072798 | 0.072798 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04627 | | | 0.84 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11710 ave 11710 max 11710 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: 258072 ave 258072 max 258072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258072 Ave neighs/atom = 130.339 Neighbor list builds = 2 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 : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.605 | 5.605 | 5.605 Mbytes Step Temp E_pair E_mol TotEng Press Volume 587 0 -6644.588 0 -6644.588 -2940.4602 33217.165 1587 0 -6644.7017 0 -6644.7017 -264.13419 33102.757 Loop time of 9.8747 on 1 procs for 1000 steps with 1980 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6644.58799749 -6644.70165195 -6644.70165222 Force two-norm initial, final = 88.4435 0.0750168 Force max component initial, final = 70.2483 0.0459586 Final line search alpha, max atom move = 0.0203357 0.0009346 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.331 | 9.331 | 9.331 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11903 | 0.11903 | 0.11903 | 0.0 | 1.21 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4247 | | | 4.30 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11720 ave 11720 max 11720 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: 258160 ave 258160 max 258160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258160 Ave neighs/atom = 130.384 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.743 | 5.743 | 5.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6644.7017 0 -6644.7017 -264.13419 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11720 ave 11720 max 11720 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: 258432 ave 258432 max 258432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258432 Ave neighs/atom = 130.521 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.743 | 5.743 | 5.743 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 -6644.7017 -6644.7017 63.980907 128.08035 4.0395341 -264.13419 -264.13419 2.2224818 -795.51368 0.88861921 2.5566041 960.39616 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11720 ave 11720 max 11720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129216 ave 129216 max 129216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258432 ave 258432 max 258432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258432 Ave neighs/atom = 130.521 Neighbor list builds = 0 Dangerous builds = 0 1980 -6644.70165222426 eV 2.55660409725934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15