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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -56.6817 0) to (28.339 56.6817 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11032 5.11032 3.62844 Created 490 atoms create_atoms CPU = 0.000198126 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11032 5.11032 3.62844 Created 490 atoms create_atoms CPU = 0.000110149 secs 490 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 31 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 980 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4001.3624 0 -4001.3624 45184.316 174 0 -4108.7043 0 -4108.7043 -194.51914 Loop time of 0.946404 on 1 procs for 174 steps with 980 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4001.36239404 -4108.70071486 -4108.70432572 Force two-norm initial, final = 96.559 0.219617 Force max component initial, final = 22.2248 0.080404 Final line search alpha, max atom move = 1 0.080404 Iterations, force evaluations = 174 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91915 | 0.91915 | 0.91915 | 0.0 | 97.12 Neigh | 0.006875 | 0.006875 | 0.006875 | 0.0 | 0.73 Comm | 0.013267 | 0.013267 | 0.013267 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00711 | | | 0.75 Nlocal: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 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: 144248 ave 144248 max 144248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144248 Ave neighs/atom = 147.192 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -4108.7043 0 -4108.7043 -194.51914 11656.77 214 0 -4116.0782 0 -4116.0782 -19170.248 11832.096 Loop time of 0.151565 on 1 procs for 40 steps with 980 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4108.70432572 -4116.07487396 -4116.07818368 Force two-norm initial, final = 298.756 2.4674 Force max component initial, final = 279.195 0.734882 Final line search alpha, max atom move = 0.00018324 0.00013466 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14337 | 0.14337 | 0.14337 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006356 | | | 4.19 Nlocal: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 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: 144254 ave 144254 max 144254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144254 Ave neighs/atom = 147.198 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4116.0782 0 -4116.0782 -19170.248 Loop time of 9.53674e-07 on 1 procs for 0 steps with 980 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: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7600 ave 7600 max 7600 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: 146748 ave 146748 max 146748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146748 Ave neighs/atom = 149.743 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) = 5.162 | 5.162 | 5.162 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 -4116.0782 -4116.0782 27.664319 113.36341 3.7728436 -19170.248 -19170.248 51.58336 -57458.858 -103.47011 2.3358254 236.16088 Loop time of 9.53674e-07 on 1 procs for 0 steps with 980 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: 980 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7600 ave 7600 max 7600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73374 ave 73374 max 73374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146748 ave 146748 max 146748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146748 Ave neighs/atom = 149.743 Neighbor list builds = 0 Dangerous builds = 0 980 -4116.07818368276 eV 2.33582542217026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01