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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -57.465 0) to (33.1758 57.465 4.96398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45645 4.5741 4.96398 Created 806 atoms create_atoms CPU = 0.000371933 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45645 4.5741 4.96398 Created 806 atoms create_atoms CPU = 0.00030899 secs 806 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 31 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1608 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6752.1395 0 -6752.1395 30193.426 36 0 -6873.8132 0 -6873.8132 3457.3061 Loop time of 0.305445 on 1 procs for 36 steps with 1608 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6752.13951223 -6873.80784728 -6873.81324098 Force two-norm initial, final = 171.057 0.269682 Force max component initial, final = 35.2943 0.0664816 Final line search alpha, max atom move = 1 0.0664816 Iterations, force evaluations = 36 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2998 | 0.2998 | 0.2998 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033948 | 0.0033948 | 0.0033948 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002246 | | | 0.74 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8976 ave 8976 max 8976 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: 268600 ave 268600 max 268600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268600 Ave neighs/atom = 167.04 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -6873.8132 0 -6873.8132 3457.3061 18927.124 38 0 -6873.8381 0 -6873.8381 1093.1764 18954.094 Loop time of 0.0198169 on 1 procs for 2 steps with 1608 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6873.81324098 -6873.8380107 -6873.83809971 Force two-norm initial, final = 48.2207 0.273089 Force max component initial, final = 39.0298 0.0663228 Final line search alpha, max atom move = 0.000601399 3.98865e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019021 | 0.019021 | 0.019021 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005822 | | | 2.94 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 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: 266620 ave 266620 max 266620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266620 Ave neighs/atom = 165.808 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.68 | 5.68 | 5.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6873.8381 0 -6873.8381 1093.1764 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 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: 266536 ave 266536 max 266536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266536 Ave neighs/atom = 165.756 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) = 5.68 | 5.68 | 5.68 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 -6873.8381 -6873.8381 33.193703 114.93007 4.9683669 1093.1764 1093.1764 0.69918549 3282.8472 -4.0171962 2.2920148 680.9819 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133268 ave 133268 max 133268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266536 ave 266536 max 266536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266536 Ave neighs/atom = 165.756 Neighbor list builds = 0 Dangerous builds = 0 1608 -6873.8380997115 eV 2.29201483239211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00