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 -60.2116 0) to (60.2076 60.2116 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72108 5.72108 4.05 Created 885 atoms create_atoms CPU = 0.000267029 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72108 5.72108 4.05 Created 885 atoms create_atoms CPU = 0.000161886 secs 885 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 28 1 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1744 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.966 | 5.966 | 5.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5830.9014 0 -5830.9014 -2920.9097 324 0 -5848.5224 0 -5848.5224 -7612.9357 Loop time of 4.4868 on 1 procs for 324 steps with 1744 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 = -5830.90135268 -5848.5224105 -5848.5224105 Force two-norm initial, final = 9.29167 2.26544e-07 Force max component initial, final = 1.71626 3.3245e-08 Final line search alpha, max atom move = 1 3.3245e-08 Iterations, force evaluations = 324 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4141 | 4.4141 | 4.4141 | 0.0 | 98.38 Neigh | 0.007623 | 0.007623 | 0.007623 | 0.0 | 0.17 Comm | 0.041317 | 0.041317 | 0.041317 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02378 | | | 0.53 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11184 ave 11184 max 11184 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: 300294 ave 300294 max 300294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300294 Ave neighs/atom = 172.187 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 : 324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.967 | 5.967 | 5.967 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324 0 -5848.5224 0 -5848.5224 -7612.9357 29364.078 1324 0 -5848.8647 0 -5848.8647 -2567.826 29172.708 Loop time of 14.3153 on 1 procs for 1000 steps with 1744 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5848.5224105 -5848.8646848 -5848.86468545 Force two-norm initial, final = 147.461 0.132052 Force max component initial, final = 105.285 0.102993 Final line search alpha, max atom move = 0.726301 0.0748042 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.794 | 13.794 | 13.794 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4015 | | | 2.80 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11220 ave 11220 max 11220 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: 301184 ave 301184 max 301184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301184 Ave neighs/atom = 172.697 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.106 | 6.106 | 6.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5848.8647 0 -5848.8647 -2567.826 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11241 ave 11241 max 11241 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: 301900 ave 301900 max 301900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301900 Ave neighs/atom = 173.108 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) = 6.106 | 6.106 | 6.106 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 -5848.8647 -5848.8647 60.008294 120.42324 4.0369666 -2567.826 -2567.826 -4.5174163 -7693.3222 -5.6382348 2.5554494 311.91118 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11241 ave 11241 max 11241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150950 ave 150950 max 150950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 301900 ave 301900 max 301900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301900 Ave neighs/atom = 173.108 Neighbor list builds = 0 Dangerous builds = 0 1744 -5742.07308106548 eV 2.55544935650069 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18