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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -51.7408 0) to (25.8686 51.7408 3.65837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.13897 4.13897 3.65837 Created 402 atoms create_atoms CPU = 0.000252008 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.13897 4.13897 3.65837 Created 402 atoms create_atoms CPU = 9.89437e-05 secs 402 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 29 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 788 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3130.4899 0 -3130.4899 -4548.4035 50 0 -3146.8287 0 -3146.8287 -7450.8803 Loop time of 0.191382 on 1 procs for 50 steps with 788 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3130.48992779 -3146.8258557 -3146.82869701 Force two-norm initial, final = 7.63292 0.155913 Force max component initial, final = 2.01343 0.0303854 Final line search alpha, max atom move = 1 0.0303854 Iterations, force evaluations = 50 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18514 | 0.18514 | 0.18514 | 0.0 | 96.74 Neigh | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 1.01 Comm | 0.0026371 | 0.0026371 | 0.0026371 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001672 | | | 0.87 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 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: 105872 ave 105872 max 105872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105872 Ave neighs/atom = 134.355 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3146.8287 0 -3146.8287 -7450.8803 9793.1475 317 0 -3178.9114 0 -3178.9114 42644.547 8881.906 Loop time of 0.635043 on 1 procs for 267 steps with 788 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3146.82869701 -3178.9084341 -3178.9113693 Force two-norm initial, final = 83.6288 4.96314 Force max component initial, final = 74.0667 3.24563 Final line search alpha, max atom move = 9.48676e-05 0.000307905 Iterations, force evaluations = 267 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5914 | 0.5914 | 0.5914 | 0.0 | 93.13 Neigh | 0.009057 | 0.009057 | 0.009057 | 0.0 | 1.43 Comm | 0.0083101 | 0.0083101 | 0.0083101 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02627 | | | 4.14 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984 ave 5984 max 5984 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: 117492 ave 117492 max 117492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117492 Ave neighs/atom = 149.102 Neighbor list builds = 4 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.9114 0 -3178.9114 42644.547 Loop time of 1.19209e-06 on 1 procs for 0 steps with 788 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 | | 1.192e-06 | | |100.00 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016 ave 6016 max 6016 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: 119316 ave 119316 max 119316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119316 Ave neighs/atom = 151.416 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) = 5.086 | 5.086 | 5.086 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 -3178.9114 -3178.9114 21.44051 103.48154 4.0032081 42644.547 42644.547 -139.51445 128713.81 -640.65506 2.1738693 394.96574 Loop time of 9.53674e-07 on 1 procs for 0 steps with 788 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: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119316 ave 119316 max 119316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119316 Ave neighs/atom = 151.416 Neighbor list builds = 0 Dangerous builds = 0 788 -3178.91136930039 eV 2.1738693131302 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00