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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -62.9434 0) to (31.4699 62.9434 3.6583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10322 5.10322 3.6583 Created 594 atoms create_atoms CPU = 0.000212193 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10322 5.10322 3.6583 Created 594 atoms create_atoms CPU = 0.000137091 secs 594 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 ghost atom cutoff = 8 binsize = 4, bins = 8 32 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1182 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 ghost atom cutoff = 8 binsize = 4, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.46 | 5.46 | 5.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4630.362 0 -4630.362 51113.517 219 0 -4739.7789 0 -4739.7789 -10141.191 Loop time of 1.97177 on 1 procs for 219 steps with 1182 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4630.36197077 -4739.77454033 -4739.77892514 Force two-norm initial, final = 154.012 0.192581 Force max component initial, final = 49.9987 0.0367549 Final line search alpha, max atom move = 1 0.0367549 Iterations, force evaluations = 219 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9194 | 1.9194 | 1.9194 | 0.0 | 97.34 Neigh | 0.020773 | 0.020773 | 0.020773 | 0.0 | 1.05 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01102 | | | 0.56 Nlocal: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 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: 208318 ave 208318 max 208318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208318 Ave neighs/atom = 176.242 Neighbor list builds = 4 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.461 | 5.461 | 5.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -4739.7789 0 -4739.7789 -10141.191 14492.844 246 0 -4744.9971 0 -4744.9971 -18221.276 14627.256 Loop time of 0.158475 on 1 procs for 27 steps with 1182 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4739.77892514 -4744.99586864 -4744.99708645 Force two-norm initial, final = 317.421 1.24398 Force max component initial, final = 283.251 0.261015 Final line search alpha, max atom move = 0.000246967 6.44619e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15185 | 0.15185 | 0.15185 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005149 | | | 3.25 Nlocal: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8958 ave 8958 max 8958 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: 207212 ave 207212 max 207212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207212 Ave neighs/atom = 175.306 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 ghost atom cutoff = 8 binsize = 4, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.599 | 5.599 | 5.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4744.9971 0 -4744.9971 -18221.276 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1182 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: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 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: 206338 ave 206338 max 206338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206338 Ave neighs/atom = 174.567 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) = 5.599 | 5.599 | 5.599 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 -4744.9971 -4744.9971 30.945374 125.88674 3.754803 -18221.276 -18221.276 13.267399 -54647.75 -29.344099 2.2596017 421.52806 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1182 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: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103169 ave 103169 max 103169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206338 ave 206338 max 206338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206338 Ave neighs/atom = 174.567 Neighbor list builds = 0 Dangerous builds = 0 1182 -4744.99708644833 eV 2.2596016655392 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02