LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -45.7729 0) to (16.1822 45.7729 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41332 3.46743 3.98378 Created 266 atoms create_atoms CPU = 0.000386953 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41332 3.46743 3.98378 Created 266 atoms create_atoms CPU = 0.000228882 secs 266 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 = 5 23 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 8 atoms, new total = 524 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 5 23 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2064.2412 0 -2064.2412 5049.6914 340 0 -2100.3345 0 -2100.3345 81071.125 Loop time of 1.49184 on 1 procs for 340 steps with 524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2064.24118831 -2100.33253789 -2100.33454972 Force two-norm initial, final = 18.9074 0.179696 Force max component initial, final = 5.58265 0.0496195 Final line search alpha, max atom move = 1 0.0496195 Iterations, force evaluations = 340 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 96.93 Neigh | 0.01213 | 0.01213 | 0.01213 | 0.0 | 0.81 Comm | 0.024765 | 0.024765 | 0.024765 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008954 | | | 0.60 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6019 ave 6019 max 6019 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: 95950 ave 95950 max 95950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95950 Ave neighs/atom = 183.111 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340 0 -2100.3345 0 -2100.3345 81071.125 5901.6116 380 0 -2106.9381 0 -2106.9381 2974.4047 6128.4883 Loop time of 0.133917 on 1 procs for 40 steps with 524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2100.33454972 -2106.93691707 -2106.93811336 Force two-norm initial, final = 433.549 3.53844 Force max component initial, final = 318.689 2.23234 Final line search alpha, max atom move = 0.000195986 0.000437506 Iterations, force evaluations = 40 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12716 | 0.12716 | 0.12716 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0051 | | | 3.81 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 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: 96376 ave 96376 max 96376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96376 Ave neighs/atom = 183.924 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 = 5 23 2 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) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2106.9381 0 -2106.9381 2974.4047 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 atoms 314.6% 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 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: 92488 ave 92488 max 92488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92488 Ave neighs/atom = 176.504 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) = 4.665 | 4.665 | 4.665 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 -2106.9381 -2106.9381 16.281555 91.545853 4.1116753 2974.4047 2974.4047 -587.18565 9616.8593 -106.4597 2.2727319 1776.9801 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 atoms 209.7% 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46244 ave 46244 max 46244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92488 ave 92488 max 92488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92488 Ave neighs/atom = 176.504 Neighbor list builds = 0 Dangerous builds = 0 524 -2106.93811335893 eV 2.27273190991424 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01