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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -59.6721 0) to (29.8342 59.6721 3.70048) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.13089 4.13089 3.70048 Created 522 atoms create_atoms CPU = 0.000159025 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.13089 4.13089 3.70048 Created 522 atoms create_atoms CPU = 0.000134945 secs 522 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 = 8 31 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1024 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 = 8 31 1 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) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4062.4376 0 -4062.4376 -4813.0501 67 0 -4085.878 0 -4085.878 -12904.783 Loop time of 0.461893 on 1 procs for 67 steps with 1024 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4062.43755846 -4085.87449351 -4085.87797673 Force two-norm initial, final = 6.14683 0.275404 Force max component initial, final = 1.36033 0.0977976 Final line search alpha, max atom move = 1 0.0977976 Iterations, force evaluations = 67 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44742 | 0.44742 | 0.44742 | 0.0 | 96.87 Neigh | 0.004771 | 0.004771 | 0.004771 | 0.0 | 1.03 Comm | 0.0064538 | 0.0064538 | 0.0064538 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003252 | | | 0.70 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8644 ave 8644 max 8644 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: 145212 ave 145212 max 145212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145212 Ave neighs/atom = 141.809 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -4085.878 0 -4085.878 -12904.783 13175.676 383 0 -4140.5838 0 -4140.5838 43338.786 11589.806 Loop time of 1.55594 on 1 procs for 316 steps with 1024 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4085.87797673 -4140.58016636 -4140.58382736 Force two-norm initial, final = 132.731 10.9641 Force max component initial, final = 123.774 8.50875 Final line search alpha, max atom move = 0.00018562 0.0015794 Iterations, force evaluations = 316 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4665 | 1.4665 | 1.4665 | 0.0 | 94.25 Neigh | 0.020055 | 0.020055 | 0.020055 | 0.0 | 1.29 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05306 | | | 3.41 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7505 ave 7505 max 7505 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: 168848 ave 168848 max 168848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168848 Ave neighs/atom = 164.891 Neighbor list builds = 5 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 = 7 31 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) = 5.161 | 5.161 | 5.161 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4140.5838 0 -4140.5838 43338.786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 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: 170656 ave 170656 max 170656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170656 Ave neighs/atom = 166.656 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) = 5.161 | 5.161 | 5.161 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 -4140.5838 -4140.5838 24.421188 119.34415 3.9765663 43338.786 43338.786 -962.83656 131464.04 -484.85067 2.1419281 371.11515 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85328 ave 85328 max 85328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170656 ave 170656 max 170656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170656 Ave neighs/atom = 166.656 Neighbor list builds = 0 Dangerous builds = 0 1024 -4140.58382735773 eV 2.14192810667343 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02