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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -66.3015 0) to (46.8794 66.3015 5.72723) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99693 6.43185 5.72723 Created 1078 atoms create_atoms CPU = 0.000532866 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99693 6.43185 5.72723 Created 1078 atoms create_atoms CPU = 0.000452042 secs 1078 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 31 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2142 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.047 | 6.047 | 6.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7023.3085 0 -7023.3085 11373.267 62 0 -7098.9518 0 -7098.9518 1060.5725 Loop time of 0.809721 on 1 procs for 62 steps with 2142 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7023.30850892 -7098.94603212 -7098.95184464 Force two-norm initial, final = 62.0043 0.176822 Force max component initial, final = 8.03587 0.026053 Final line search alpha, max atom move = 1 0.026053 Iterations, force evaluations = 62 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77945 | 0.77945 | 0.77945 | 0.0 | 96.26 Neigh | 0.017664 | 0.017664 | 0.017664 | 0.0 | 2.18 Comm | 0.0073621 | 0.0073621 | 0.0073621 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005242 | | | 0.65 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11170 ave 11170 max 11170 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: 369756 ave 369756 max 369756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369756 Ave neighs/atom = 172.622 Neighbor list builds = 2 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.048 | 6.048 | 6.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -7098.9518 0 -7098.9518 1060.5725 35602.485 65 0 -7099.0004 0 -7099.0004 214.20492 35641.293 Loop time of 0.044708 on 1 procs for 3 steps with 2142 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7098.95184464 -7098.99905949 -7099.00035197 Force two-norm initial, final = 46.5405 3.64743 Force max component initial, final = 46.5338 3.63378 Final line search alpha, max atom move = 0.000120574 0.000438138 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043266 | 0.043266 | 0.043266 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001096 | | | 2.45 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11154 ave 11154 max 11154 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: 369616 ave 369616 max 369616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369616 Ave neighs/atom = 172.556 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.186 | 6.186 | 6.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7099.0004 0 -7099.0004 214.20492 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2142 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 | | 1.192e-06 | | |100.00 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11138 ave 11138 max 11138 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: 369476 ave 369476 max 369476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369476 Ave neighs/atom = 172.491 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) = 6.186 | 6.186 | 6.186 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 -7099.0004 -7099.0004 46.972232 132.60307 5.7221424 214.20492 214.20492 163.67211 490.58662 -11.643956 2.6696918 1416.2976 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2142 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 | | 1.907e-06 | | |100.00 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11138 ave 11138 max 11138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184738 ave 184738 max 184738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369476 ave 369476 max 369476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369476 Ave neighs/atom = 172.491 Neighbor list builds = 0 Dangerous builds = 0 2142 -7099.0003519749 eV 2.66969181527696 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01