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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -55.8657 0) to (34.208 55.8657 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21964 6.3479 6.87607 Created 1070 atoms create_atoms CPU = 0.000525951 secs 1070 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21964 6.3479 6.87607 Created 1070 atoms create_atoms CPU = 0.000390053 secs 1070 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 25 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2110 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.007 | 6.007 | 6.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7853.0163 0 -7853.0163 1244.9243 24 0 -7859.8285 0 -7859.8285 187.41274 Loop time of 0.331017 on 1 procs for 24 steps with 2110 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7853.01634423 -7859.82159598 -7859.82851423 Force two-norm initial, final = 8.7902 0.147169 Force max component initial, final = 1.61542 0.0262828 Final line search alpha, max atom move = 1 0.0262828 Iterations, force evaluations = 24 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32661 | 0.32661 | 0.32661 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002152 | | | 0.65 Nlocal: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8239 ave 8239 max 8239 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: 368188 ave 368188 max 368188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368188 Ave neighs/atom = 174.497 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -7859.8285 0 -7859.8285 187.41274 39421.695 25 0 -7859.8298 0 -7859.8298 368.15116 39403.591 Loop time of 0.0236819 on 1 procs for 1 steps with 2110 atoms 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7859.82851423 -7859.82851423 -7859.82983075 Force two-norm initial, final = 6.11827 3.4342 Force max component initial, final = 6.09845 3.41885 Final line search alpha, max atom move = 0.000163976 0.00056061 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023028 | 0.023028 | 0.023028 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005028 | | | 2.12 Nlocal: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260 ave 8260 max 8260 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: 367346 ave 367346 max 367346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367346 Ave neighs/atom = 174.098 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.145 | 6.145 | 6.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7859.8298 0 -7859.8298 368.15116 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2110 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: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260 ave 8260 max 8260 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: 367356 ave 367356 max 367356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367356 Ave neighs/atom = 174.102 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) = 6.145 | 6.145 | 6.145 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 -7859.8298 -7859.8298 34.206916 111.73141 10.309714 368.15116 368.15116 139.00811 977.18669 -11.741329 2.7157554 972.12833 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2110 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: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260 ave 8260 max 8260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183678 ave 183678 max 183678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367356 ave 367356 max 367356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367356 Ave neighs/atom = 174.102 Neighbor list builds = 0 Dangerous builds = 0 2110 -7657.1660609468 eV 2.71575537285671 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00