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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -63.6923 0) to (36.7707 63.6923 6.24519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65703 5.71565 6.24519 Created 1249 atoms create_atoms CPU = 0.000874996 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65703 5.71565 6.24519 Created 1249 atoms create_atoms CPU = 0.000738859 secs 1249 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 34 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2476 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.515 | 6.515 | 6.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9771.3399 0 -9771.3399 184839.57 1614 0 -10561.358 0 -10561.358 -5308.8311 Loop time of 27.3601 on 1 procs for 1614 steps with 2476 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 = -9771.33985935 -10561.3481397 -10561.3581585 Force two-norm initial, final = 1834.58 0.759104 Force max component initial, final = 485.062 0.221017 Final line search alpha, max atom move = 0.219076 0.0484196 Iterations, force evaluations = 1614 3147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.146 | 26.146 | 26.146 | 0.0 | 95.56 Neigh | 0.78692 | 0.78692 | 0.78692 | 0.0 | 2.88 Comm | 0.25813 | 0.25813 | 0.25813 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1687 | | | 0.62 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11127 ave 11127 max 11127 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: 413434 ave 413434 max 413434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413434 Ave neighs/atom = 166.977 Neighbor list builds = 71 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 : 1614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.523 | 6.523 | 6.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1614 0 -10561.358 0 -10561.358 -5308.8311 29252.621 1638 0 -10570.785 0 -10570.785 1259.8293 29199.929 Loop time of 0.216855 on 1 procs for 24 steps with 2476 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10561.3581585 -10570.7770822 -10570.7852794 Force two-norm initial, final = 624.772 1.30955 Force max component initial, final = 492.091 0.407779 Final line search alpha, max atom move = 6.97108e-05 2.84266e-05 Iterations, force evaluations = 24 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20858 | 0.20858 | 0.20858 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006468 | | | 2.98 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11130 ave 11130 max 11130 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: 413826 ave 413826 max 413826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413826 Ave neighs/atom = 167.135 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.658 | 6.658 | 6.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10570.785 0 -10570.785 1259.8293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11003 ave 11003 max 11003 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: 414482 ave 414482 max 414482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414482 Ave neighs/atom = 167.4 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) = 6.658 | 6.658 | 6.658 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 -10570.785 -10570.785 35.971455 127.38465 6.3724539 1259.8293 1259.8293 -21.091819 3819.2012 -18.62165 2.2728571 1801.8509 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11003 ave 11003 max 11003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207241 ave 207241 max 207241 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414482 ave 414482 max 414482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414482 Ave neighs/atom = 167.4 Neighbor list builds = 0 Dangerous builds = 0 2476 -10570.7852793941 eV 2.27285712602537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27