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 = 3.615 3.615 3.615 Created orthogonal box = (0 -39.604 0) to (8.08339 39.604 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85003 5.28005 5.90327 Created 242 atoms create_atoms CPU = 0.000200987 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85003 5.28005 5.90327 Created 242 atoms create_atoms CPU = 8.70228e-05 secs 242 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 3 23 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 476 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 3 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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 -1655.9486 0 -1655.9486 13247.586 48 0 -1677.3067 0 -1677.3067 -3710.1647 Loop time of 0.0951681 on 1 procs for 48 steps with 476 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1655.94860616 -1677.30541931 -1677.30668561 Force two-norm initial, final = 40.898 0.115592 Force max component initial, final = 11.9035 0.0243832 Final line search alpha, max atom move = 1 0.0243832 Iterations, force evaluations = 48 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092523 | 0.092523 | 0.092523 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001028 | | | 1.08 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 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: 62684 ave 62684 max 62684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62684 Ave neighs/atom = 131.689 Neighbor list builds = 0 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 : 48 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 48 0 -1677.3067 0 -1677.3067 -3710.1647 5669.5136 51 0 -1677.3371 0 -1677.3371 872.91846 5650.4732 Loop time of 0.00835681 on 1 procs for 3 steps with 476 atoms 119.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1677.30668561 -1677.33699276 -1677.33705217 Force two-norm initial, final = 25.4687 0.134774 Force max component initial, final = 18.0635 0.0390138 Final line search alpha, max atom move = 0.00203473 7.93824e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0078318 | 0.0078318 | 0.0078318 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004098 | | | 4.90 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 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: 62500 ave 62500 max 62500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62500 Ave neighs/atom = 131.303 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 3 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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 -1677.3371 0 -1677.3371 872.91846 Loop time of 9.53674e-07 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 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: 62544 ave 62544 max 62544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62544 Ave neighs/atom = 131.395 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 -1677.3371 -1677.3371 8.0685211 79.207912 8.841426 872.91846 872.91846 2.7817737 2623.2532 -7.2795935 2.2679828 289.04554 Loop time of 1.90735e-06 on 1 procs for 0 steps with 476 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 | | 1.907e-06 | | |100.00 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31272 ave 31272 max 31272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62544 ave 62544 max 62544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62544 Ave neighs/atom = 131.395 Neighbor list builds = 0 Dangerous builds = 0 476 -1677.33705217059 eV 2.26798283912878 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00