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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 -52.1313 0) to (42.5621 52.1313 8.62825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24739 4.99855 5.75217 Created 1758 atoms create_atoms CPU = 0.000771999 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24739 4.99855 5.75217 Created 1758 atoms create_atoms CPU = 0.000650167 secs 1758 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 30 3 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 3470 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.554 | 6.554 | 6.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15301.621 0 -15301.621 9596.2722 48 0 -15379.115 0 -15379.115 -1054.3584 Loop time of 0.774987 on 1 procs for 48 steps with 3470 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15301.6210853 -15379.1019052 -15379.1149502 Force two-norm initial, final = 98.0151 0.572566 Force max component initial, final = 14.051 0.143194 Final line search alpha, max atom move = 0.693758 0.099342 Iterations, force evaluations = 48 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76315 | 0.76315 | 0.76315 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005559 | 0.005559 | 0.005559 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00628 | | | 0.81 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10151 ave 10151 max 10151 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: 481768 ave 481768 max 481768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481768 Ave neighs/atom = 138.838 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.557 | 6.557 | 6.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -15379.115 0 -15379.115 -1054.3584 38289.035 50 0 -15379.141 0 -15379.141 734.44974 38251.424 Loop time of 0.0352671 on 1 procs for 2 steps with 3470 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15379.1149502 -15379.1401514 -15379.1409355 Force two-norm initial, final = 70.2996 0.749508 Force max component initial, final = 56.6828 0.343211 Final line search alpha, max atom move = 0.000165635 5.68476e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033898 | 0.033898 | 0.033898 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001065 | | | 3.02 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10562 ave 10562 max 10562 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: 481882 ave 481882 max 481882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481882 Ave neighs/atom = 138.871 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.695 | 6.695 | 6.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15379.141 0 -15379.141 734.44974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3470 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: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10564 ave 10564 max 10564 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: 481884 ave 481884 max 481884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481884 Ave neighs/atom = 138.871 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) = 6.695 | 6.695 | 6.695 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 -15379.141 -15379.141 42.532258 104.26256 8.6258276 734.44974 734.44974 -13.375306 2231.096 -14.371489 2.2996696 1737.0954 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3470 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: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10564 ave 10564 max 10564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240942 ave 240942 max 240942 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481884 ave 481884 max 481884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481884 Ave neighs/atom = 138.871 Neighbor list builds = 0 Dangerous builds = 0 3470 -15379.1409355058 eV 2.29966955272918 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01