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 = 2.86 2.86 2.86 Created orthogonal box = (0 -31.9786 0) to (15.6649 31.9786 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1773 3.83709 4.67036 Created 306 atoms create_atoms CPU = 0.000159025 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1773 3.83709 4.67036 Created 306 atoms create_atoms CPU = 7.70092e-05 secs 306 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 18 2 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 600 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2356.1199 0 -2356.1199 97918.177 483 0 -2620.3037 0 -2620.3037 38941.789 Loop time of 1.69304 on 1 procs for 483 steps with 600 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2356.11988394 -2620.30148518 -2620.30369738 Force two-norm initial, final = 226.221 0.280926 Force max component initial, final = 39.4274 0.104218 Final line search alpha, max atom move = 1 0.104218 Iterations, force evaluations = 483 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6429 | 1.6429 | 1.6429 | 0.0 | 97.04 Neigh | 0.014279 | 0.014279 | 0.014279 | 0.0 | 0.84 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01433 | | | 0.85 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 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: 79406 ave 79406 max 79406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79406 Ave neighs/atom = 132.343 Neighbor list builds = 7 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 : 483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 483 0 -2620.3037 0 -2620.3037 38941.789 7018.716 494 0 -2621.6765 0 -2621.6765 3237.0793 7126.5181 Loop time of 0.017961 on 1 procs for 11 steps with 600 atoms 111.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2620.30369738 -2621.67501952 -2621.67649607 Force two-norm initial, final = 250.85 3.64357 Force max component initial, final = 194.766 1.9786 Final line search alpha, max atom move = 0.00017679 0.000349797 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017 | 0.017 | 0.017 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007372 | | | 4.10 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 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: 79436 ave 79436 max 79436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79436 Ave neighs/atom = 132.393 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2621.6765 0 -2621.6765 3237.0793 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 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: 78312 ave 78312 max 78312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78312 Ave neighs/atom = 130.52 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) = 4.676 | 4.676 | 4.676 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 -2621.6765 -2621.6765 15.746757 63.957238 7.0761425 3237.0793 3237.0793 447.15286 9320.0174 -55.932467 2.3235882 4441.9654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39156 ave 39156 max 39156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78312 ave 78312 max 78312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78312 Ave neighs/atom = 130.52 Neighbor list builds = 0 Dangerous builds = 0 600 -2621.6764960725 eV 2.32358816599254 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01