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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -37.0085 0) to (18.5024 37.0085 3.70048) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.18067 5.18067 3.70048 Created 202 atoms create_atoms CPU = 0.000109196 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.18067 5.18067 3.70048 Created 202 atoms create_atoms CPU = 0.00011611 secs 202 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 19 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 401 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.475 | 4.475 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1525.9118 0 -1525.9118 85523.328 146 0 -1601.7696 0 -1601.7696 -11672.186 Loop time of 0.478953 on 1 procs for 146 steps with 401 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1525.9117817 -1601.76822423 -1601.76962347 Force two-norm initial, final = 114.944 0.133077 Force max component initial, final = 33.0891 0.0163894 Final line search alpha, max atom move = 1 0.0163894 Iterations, force evaluations = 146 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46482 | 0.46482 | 0.46482 | 0.0 | 97.05 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.79 Comm | 0.0068619 | 0.0068619 | 0.0068619 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003508 | | | 0.73 Nlocal: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4109 ave 4109 max 4109 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: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 148.743 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 : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146 0 -1601.7696 0 -1601.7696 -11672.186 5067.7601 175 0 -1605.2669 0 -1605.2669 -12858.753 5078.7196 Loop time of 0.062835 on 1 procs for 29 steps with 401 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1601.76962347 -1605.26571917 -1605.26688629 Force two-norm initial, final = 159.114 1.7178 Force max component initial, final = 117.604 0.717336 Final line search alpha, max atom move = 0.000380555 0.000272986 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059597 | 0.059597 | 0.059597 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002483 | | | 3.95 Nlocal: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 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: 59988 ave 59988 max 59988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59988 Ave neighs/atom = 149.596 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1605.2669 0 -1605.2669 -12858.753 Loop time of 2.14577e-06 on 1 procs for 0 steps with 401 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: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4204 ave 4204 max 4204 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: 61220 ave 61220 max 61220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61220 Ave neighs/atom = 152.668 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) = 4.614 | 4.614 | 4.614 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 -1605.2669 -1605.2669 18.040958 74.016912 3.8033272 -12858.753 -12858.753 220.65356 -38710.75 -86.16385 2.2406885 188.91409 Loop time of 9.53674e-07 on 1 procs for 0 steps with 401 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: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4204 ave 4204 max 4204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30610 ave 30610 max 30610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61220 ave 61220 max 61220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61220 Ave neighs/atom = 152.668 Neighbor list builds = 0 Dangerous builds = 0 401 -1605.26688628738 eV 2.24068845108001 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00