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 = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -31.9259 0) to (15.639 31.9259 6.99398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1704 3.83076 4.66265 Created 306 atoms create_atoms CPU = 8.51154e-05 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1704 3.83076 4.66265 Created 306 atoms create_atoms CPU = 5.38826e-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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 17 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 7.8 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 5 17 2 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) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2265.3096 0 -2265.3096 105212.9 85 0 -2458.2578 0 -2458.2578 11633.453 Loop time of 0.382063 on 1 procs for 85 steps with 600 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2265.30961933 -2458.25598432 -2458.25779268 Force two-norm initial, final = 257.078 0.128752 Force max component initial, final = 45.5588 0.0124968 Final line search alpha, max atom move = 1 0.0124968 Iterations, force evaluations = 85 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37442 | 0.37442 | 0.37442 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048172 | 0.0048172 | 0.0048172 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002825 | | | 0.74 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 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: 101064 ave 101064 max 101064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101064 Ave neighs/atom = 168.44 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2458.2578 0 -2458.2578 11633.453 6984.0297 89 0 -2458.3281 0 -2458.3281 5074.524 7008.878 Loop time of 0.0192471 on 1 procs for 4 steps with 600 atoms 103.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2458.25779268 -2458.3272398 -2458.32811175 Force two-norm initial, final = 47.9309 0.147416 Force max component initial, final = 42.3618 0.012835 Final line search alpha, max atom move = 0.000225688 2.89672e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018371 | 0.018371 | 0.018371 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006759 | | | 3.51 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4370 ave 4370 max 4370 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: 100476 ave 100476 max 100476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100476 Ave neighs/atom = 167.46 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 17 2 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2458.3281 0 -2458.3281 5074.524 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: 4343 ave 4343 max 4343 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: 100416 ave 100416 max 100416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100416 Ave neighs/atom = 167.36 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) = 5.073 | 5.073 | 5.073 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 -2458.3281 -2458.3281 15.68633 63.851706 6.9976893 5074.524 5074.524 -0.010090083 15222.618 0.96419469 2.3392562 468.54259 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50208 ave 50208 max 50208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100416 ave 100416 max 100416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100416 Ave neighs/atom = 167.36 Neighbor list builds = 0 Dangerous builds = 0 600 -2458.32811174796 eV 2.33925623434468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00