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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -33.185 0) to (23.4633 33.185 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.55258 4.95256 4.05384 Created 270 atoms create_atoms CPU = 0.000280142 secs 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.55258 4.95256 4.05384 Created 270 atoms create_atoms CPU = 0.0001719 secs 270 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 18 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 532 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1710.5923 0 -1710.5923 814803.83 19 0 -2263.3142 0 -2263.3142 147.97052 Loop time of 0.0622861 on 1 procs for 19 steps with 532 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1710.59227471 -2263.31232309 -2263.31421566 Force two-norm initial, final = 2772.92 0.211617 Force max component initial, final = 742.215 0.0476541 Final line search alpha, max atom move = 1 0.0476541 Iterations, force evaluations = 19 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060742 | 0.060742 | 0.060742 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005987 | | | 0.96 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 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: 88128 ave 88128 max 88128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88128 Ave neighs/atom = 165.654 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 : 19 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 19 0 -2263.3142 0 -2263.3142 147.97052 6312.8892 20 0 -2263.3144 0 -2263.3144 -228.66264 6314.2258 Loop time of 0.00429797 on 1 procs for 1 steps with 532 atoms 232.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2263.31421566 -2263.31421566 -2263.31440842 Force two-norm initial, final = 2.55785 0.259778 Force max component initial, final = 2.00096 0.132633 Final line search alpha, max atom move = 0.00049976 6.62848e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0040793 | 0.0040793 | 0.0040793 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001545 | | | 3.59 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898 ave 4898 max 4898 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: 88140 ave 88140 max 88140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88140 Ave neighs/atom = 165.677 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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 -2263.3144 0 -2263.3144 -228.66264 Loop time of 9.53674e-07 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898 ave 4898 max 4898 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: 88136 ave 88136 max 88136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88136 Ave neighs/atom = 165.669 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 -2263.3144 -2263.3144 23.465505 66.370007 4.0543229 -228.66264 -228.66264 -33.657625 -670.31656 17.986259 2.3207577 474.32827 Loop time of 9.53674e-07 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898 ave 4898 max 4898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44068 ave 44068 max 44068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88136 ave 88136 max 88136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88136 Ave neighs/atom = 165.669 Neighbor list builds = 0 Dangerous builds = 0 532 -2263.31440841627 eV 2.32075770789481 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00