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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -51.0602 0) to (12.0341 51.0602 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47006 6.18867 5.13137 Created 266 atoms create_atoms CPU = 0.000387907 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47006 6.18867 5.13137 Created 266 atoms create_atoms CPU = 0.000257969 secs 266 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 = 4 28 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 12 atoms, new total = 520 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 = 4 28 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) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2166.8576 0 -2166.8576 -4734.4238 294 0 -2200.656 0 -2200.656 -40102.907 Loop time of 0.965231 on 1 procs for 294 steps with 520 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.85758275 -2200.65396951 -2200.65600545 Force two-norm initial, final = 5.178 0.153802 Force max component initial, final = 1.3805 0.0226644 Final line search alpha, max atom move = 1 0.0226644 Iterations, force evaluations = 294 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92659 | 0.92659 | 0.92659 | 0.0 | 96.00 Neigh | 0.01522 | 0.01522 | 0.01522 | 0.0 | 1.58 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007889 | | | 0.82 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4778 ave 4778 max 4778 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: 79468 ave 79468 max 79468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79468 Ave neighs/atom = 152.823 Neighbor list builds = 7 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 : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294 0 -2200.656 0 -2200.656 -40102.907 6306.0978 329 0 -2207.6905 0 -2207.6905 16317.834 6058.6785 Loop time of 0.0549569 on 1 procs for 35 steps with 520 atoms 109.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2200.65600545 -2207.69014484 -2207.69054378 Force two-norm initial, final = 396.108 3.06995 Force max component initial, final = 365.082 2.18761 Final line search alpha, max atom move = 0.00181188 0.00396369 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051575 | 0.051575 | 0.051575 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002525 | | | 4.60 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4803 ave 4803 max 4803 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: 79564 ave 79564 max 79564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79564 Ave neighs/atom = 153.008 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 = 4 28 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) = 4.681 | 4.681 | 4.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2207.6905 0 -2207.6905 16317.834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 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: 82704 ave 82704 max 82704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82704 Ave neighs/atom = 159.046 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) = 4.681 | 4.681 | 4.681 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 -2207.6905 -2207.6905 11.961905 102.1203 4.959815 16317.834 16317.834 -575.02613 49958.948 -430.41839 2.3981928 984.6833 Loop time of 9.53674e-07 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41352 ave 41352 max 41352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82704 ave 82704 max 82704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82704 Ave neighs/atom = 159.046 Neighbor list builds = 0 Dangerous builds = 0 520 -2207.69041980036 eV 2.39819278745439 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01