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 = 3.52 3.52 3.52 Created orthogonal box = (0 -46.7016 0) to (28.5966 46.7016 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19938 5.3066 5.74814 Created 1075 atoms create_atoms CPU = 0.000528097 secs 1075 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19938 5.3066 5.74814 Created 1075 atoms create_atoms CPU = 0.000400066 secs 1075 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 9 28 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 43 atoms, new total = 2107 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9316.5057 0 -9316.5057 7164.9904 9 0 -9395.9056 0 -9395.9056 -86202.131 Loop time of 0.345361 on 1 procs for 9 steps with 2107 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9316.50574142 -9395.90213114 -9395.90557464 Force two-norm initial, final = 42.8533 239.914 Force max component initial, final = 4.66808 90.1938 Final line search alpha, max atom move = 2.58321e-07 2.32989e-05 Iterations, force evaluations = 9 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33924 | 0.33924 | 0.33924 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035625 | 0.0035625 | 0.0035625 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002559 | | | 0.74 Nlocal: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 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: 280494 ave 280494 max 280494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280494 Ave neighs/atom = 133.125 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -9395.9056 0 -9395.9056 -86202.131 23030.037 10 0 -9395.9061 0 -9395.9061 -23816.751 23030.027 Loop time of 0.077534 on 1 procs for 1 steps with 2107 atoms 103.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9395.90557464 -9395.90557464 -9395.90607966 Force two-norm initial, final = 2339.34 688.26 Force max component initial, final = 2059.54 541.06 Final line search alpha, max atom move = 1.89666e-09 1.02621e-06 Iterations, force evaluations = 1 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07449 | 0.07449 | 0.07449 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002402 | | | 3.10 Nlocal: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 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: 280280 ave 280280 max 280280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280280 Ave neighs/atom = 133.023 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.711 | 5.711 | 5.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9395.9061 0 -9395.9061 -23816.751 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2107 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: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 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: 280280 ave 280280 max 280280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280280 Ave neighs/atom = 133.023 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) = 5.711 | 5.711 | 5.711 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 -9395.9061 -9395.9061 28.596611 93.403194 8.6222013 -23816.751 -23816.751 -27001.318 -6807.9501 -37640.983 2.2259721 833.05103 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2107 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: 2107 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140140 ave 140140 max 140140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280280 ave 280280 max 280280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280280 Ave neighs/atom = 133.023 Neighbor list builds = 0 Dangerous builds = 0 2107 -9395.90607965984 eV 2.22597211588268 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00