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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -43.0435 0) to (52.7129 43.0435 8.7251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05466 5.30629 5.81673 Created 1757 atoms create_atoms CPU = 0.000743151 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05466 5.30629 5.81673 Created 1757 atoms create_atoms CPU = 0.000632048 secs 1757 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 = 15 24 3 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 64 atoms, new total = 3450 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 = 15 24 3 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) = 6.555 | 6.555 | 6.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14928.35 0 -14928.35 15444.059 86 0 -15132.998 0 -15132.998 -7362.5538 Loop time of 1.51132 on 1 procs for 86 steps with 3450 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 = -14928.3502356 -15132.9834872 -15132.9984551 Force two-norm initial, final = 165.489 0.704302 Force max component initial, final = 25.5189 0.206807 Final line search alpha, max atom move = 1 0.206807 Iterations, force evaluations = 86 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4749 | 1.4749 | 1.4749 | 0.0 | 97.59 Neigh | 0.015469 | 0.015469 | 0.015469 | 0.0 | 1.02 Comm | 0.010024 | 0.010024 | 0.010024 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01096 | | | 0.73 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9887 ave 9887 max 9887 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: 474628 ave 474628 max 474628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474628 Ave neighs/atom = 137.573 Neighbor list builds = 1 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.558 | 6.558 | 6.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -15132.998 0 -15132.998 -7362.5538 39593.562 91 0 -15133.77 0 -15133.77 1093.3995 39385.32 Loop time of 0.0489781 on 1 procs for 5 steps with 3450 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15132.9984551 -15133.7609958 -15133.7698313 Force two-norm initial, final = 353.032 8.76004 Force max component initial, final = 306.704 7.57292 Final line search alpha, max atom move = 4.10178e-05 0.000310625 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047312 | 0.047312 | 0.047312 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001333 | | | 2.72 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10145 ave 10145 max 10145 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: 474878 ave 474878 max 474878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474878 Ave neighs/atom = 137.646 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 = 15 24 3 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) = 6.696 | 6.696 | 6.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15133.77 0 -15133.77 1093.3995 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3450 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: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10149 ave 10149 max 10149 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: 475360 ave 475360 max 475360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475360 Ave neighs/atom = 137.786 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) = 6.696 | 6.696 | 6.696 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 -15133.77 -15133.77 52.48601 86.086927 8.7167303 1093.3995 1093.3995 -306.7369 3758.8427 -171.90727 2.2927067 1369.3037 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3450 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: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10149 ave 10149 max 10149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237680 ave 237680 max 237680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475360 ave 475360 max 475360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475360 Ave neighs/atom = 137.786 Neighbor list builds = 0 Dangerous builds = 0 3450 -15133.7698312754 eV 2.29270671268107 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01