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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -30.0564 0) to (21.2511 30.0564 3.9807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.10109 4.74531 3.9807 Created 230 atoms create_atoms CPU = 0.000159979 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.10109 4.74531 3.9807 Created 230 atoms create_atoms CPU = 0.000117779 secs 230 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 452 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1787.9124 0 -1787.9124 39710.138 43 0 -1852.4439 0 -1852.4439 5369.7092 Loop time of 0.133494 on 1 procs for 43 steps with 452 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1787.91241177 -1852.44232399 -1852.44393112 Force two-norm initial, final = 142.129 0.211151 Force max component initial, final = 44.8078 0.0432283 Final line search alpha, max atom move = 1 0.0432283 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13065 | 0.13065 | 0.13065 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001816 | 0.001816 | 0.001816 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001029 | | | 0.77 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897 ave 3897 max 3897 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: 74660 ave 74660 max 74660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74660 Ave neighs/atom = 165.177 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1852.4439 0 -1852.4439 5369.7092 5085.2031 49 0 -1852.5554 0 -1852.5554 -2516.6301 5105.4408 Loop time of 0.0125461 on 1 procs for 6 steps with 452 atoms 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1852.44393112 -1852.55514426 -1852.55535567 Force two-norm initial, final = 46.4216 0.561379 Force max component initial, final = 45.2446 0.283892 Final line search alpha, max atom move = 0.000812705 0.00023072 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011955 | 0.011955 | 0.011955 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004425 | | | 3.53 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 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: 74528 ave 74528 max 74528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74528 Ave neighs/atom = 164.885 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1852.5554 0 -1852.5554 -2516.6301 Loop time of 0 on 1 procs for 0 steps with 452 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 | | 0 | | | 0.00 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 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: 74476 ave 74476 max 74476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74476 Ave neighs/atom = 164.77 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) = 4.611 | 4.611 | 4.611 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 -1852.5554 -1852.5554 21.362097 60.112855 3.9757769 -2516.6301 -2516.6301 -89.555589 -7394.6711 -65.663658 2.2526512 482.86255 Loop time of 1.90735e-06 on 1 procs for 0 steps with 452 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 | | 1.907e-06 | | |100.00 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74476 ave 74476 max 74476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74476 Ave neighs/atom = 164.77 Neighbor list builds = 0 Dangerous builds = 0 452 -1852.55535566914 eV 2.25265117776301 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00