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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -56.3259 0) to (28.1611 56.3259 3.60566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07824 5.07824 3.60566 Created 489 atoms create_atoms CPU = 0.000287056 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07824 5.07824 3.60566 Created 489 atoms create_atoms CPU = 0.000181913 secs 489 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 = 8 30 1 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 5 atoms, new total = 973 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 = 8 30 1 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3719.474 0 -3719.474 309609.23 81 0 -4062.9593 0 -4062.9593 4.2463909 Loop time of 0.466457 on 1 procs for 81 steps with 973 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 = -3719.47396765 -4062.95551404 -4062.95932809 Force two-norm initial, final = 518.96 0.235985 Force max component initial, final = 181.454 0.0675676 Final line search alpha, max atom move = 1 0.0675676 Iterations, force evaluations = 81 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4459 | 0.4459 | 0.4459 | 0.0 | 95.59 Neigh | 0.010869 | 0.010869 | 0.010869 | 0.0 | 2.33 Comm | 0.0061769 | 0.0061769 | 0.0061769 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003507 | | | 0.75 Nlocal: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 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: 160356 ave 160356 max 160356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160356 Ave neighs/atom = 164.806 Neighbor list builds = 3 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -4062.9593 0 -4062.9593 4.2463909 11438.61 95 0 -4063.5678 0 -4063.5678 -5232.3597 11488.56 Loop time of 0.0632989 on 1 procs for 14 steps with 973 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4062.95932809 -4063.56748745 -4063.56779108 Force two-norm initial, final = 77.174 0.928501 Force max component initial, final = 71.8771 0.41912 Final line search alpha, max atom move = 0.000964618 0.000404291 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060134 | 0.060134 | 0.060134 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002433 | | | 3.84 Nlocal: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 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: 160612 ave 160612 max 160612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160612 Ave neighs/atom = 165.069 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 = 8 30 1 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) = 5.163 | 5.163 | 5.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4063.5678 0 -4063.5678 -5232.3597 Loop time of 9.53674e-07 on 1 procs for 0 steps with 973 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: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7612 ave 7612 max 7612 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: 152692 ave 152692 max 152692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152692 Ave neighs/atom = 156.929 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) = 5.163 | 5.163 | 5.163 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 -4063.5678 -4063.5678 27.913169 112.65174 3.6535793 -5232.3597 -5232.3597 34.163315 -15672.016 -59.22657 2.351051 172.93675 Loop time of 9.53674e-07 on 1 procs for 0 steps with 973 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: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7612 ave 7612 max 7612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76346 ave 76346 max 76346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152692 ave 152692 max 152692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152692 Ave neighs/atom = 156.929 Neighbor list builds = 0 Dangerous builds = 0 973 -4063.56779108493 eV 2.35105102525124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00