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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -33.9046 0) to (4.79435 33.9046 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.79435 3.39012 4.79435 Created 42 atoms create_atoms CPU = 0.000157118 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.79435 3.39012 4.79435 Created 42 atoms create_atoms CPU = 2.31266e-05 secs 42 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 7 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 84 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 40500.306 0 40500.306 1.8524885e+08 26 0 -2964.1227 0 -2964.1227 1392102 Loop time of 0.0477111 on 1 procs for 26 steps with 84 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 40500.3062909 -2964.12110255 -2964.1226749 Force two-norm initial, final = 155501 0.543621 Force max component initial, final = 39891.8 0.120158 Final line search alpha, max atom move = 0.192758 0.0231614 Iterations, force evaluations = 26 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044378 | 0.044378 | 0.044378 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028505 | 0.0028505 | 0.0028505 | 0.0 | 5.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004828 | | | 1.01 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12836 ave 12836 max 12836 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: 162480 ave 162480 max 162480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162480 Ave neighs/atom = 1934.29 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2964.1227 0 -2964.1227 1392102 1558.6455 53 0 -2998.059 0 -2998.059 -58531.715 1639.0883 Loop time of 0.0410912 on 1 procs for 27 steps with 84 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2964.1226749 -2998.05853066 -2998.05896721 Force two-norm initial, final = 2007.31 0.298656 Force max component initial, final = 1419.38 0.165296 Final line search alpha, max atom move = 1 0.165296 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033428 | 0.033428 | 0.033428 | 0.0 | 81.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021424 | 0.0021424 | 0.0021424 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005521 | | | 13.44 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12836 ave 12836 max 12836 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: 162288 ave 162288 max 162288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162288 Ave neighs/atom = 1932 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.182 | 5.182 | 5.182 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2998.059 0 -2998.059 -58531.715 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11544 ave 11544 max 11544 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: 158592 ave 158592 max 158592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158592 Ave neighs/atom = 1888 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) = 5.182 | 5.182 | 5.182 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 -2998.059 -2998.059 4.9165124 67.809113 4.9165124 -58531.715 -58531.715 -165.69064 -175263.76 -165.69065 2.9407585 1.2370103e-05 Loop time of 2.14577e-06 on 1 procs for 0 steps with 84 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 | | 2.146e-06 | | |100.00 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11544 ave 11544 max 11544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79296 ave 79296 max 79296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158592 ave 158592 max 158592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158592 Ave neighs/atom = 1888 Neighbor list builds = 0 Dangerous builds = 0 84 -2998.05896720627 eV 2.94075845919873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00