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 = 2.86 2.86 2.86 Created orthogonal box = (0 -37.5114 0) to (26.5225 37.5114 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93443 4.7976 4.04465 Created 346 atoms create_atoms CPU = 0.000335932 secs 346 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93443 4.7976 4.04465 Created 346 atoms create_atoms CPU = 0.000216961 secs 346 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 = 8 21 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 692 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 = 8 21 2 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2674.1899 0 -2674.1899 126169.18 212 0 -3011.5125 0 -3011.5125 90375.849 Loop time of 0.944614 on 1 procs for 212 steps with 692 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2674.18992801 -3011.50969734 -3011.51249461 Force two-norm initial, final = 328.415 0.301698 Force max component initial, final = 75.1289 0.0586251 Final line search alpha, max atom move = 0.968127 0.0567565 Iterations, force evaluations = 212 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91858 | 0.91858 | 0.91858 | 0.0 | 97.24 Neigh | 0.0055168 | 0.0055168 | 0.0055168 | 0.0 | 0.58 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007693 | | | 0.81 Nlocal: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5022 ave 5022 max 5022 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: 93500 ave 93500 max 93500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93500 Ave neighs/atom = 135.116 Neighbor list builds = 2 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -3011.5125 0 -3011.5125 90375.849 8048.0215 255 0 -3021.814 0 -3021.814 5513.4312 8347.5021 Loop time of 0.147565 on 1 procs for 43 steps with 692 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.51249461 -3021.81130714 -3021.81399525 Force two-norm initial, final = 717.045 4.73527 Force max component initial, final = 512.523 2.6061 Final line search alpha, max atom move = 0.000114296 0.000297868 Iterations, force evaluations = 43 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13946 | 0.13946 | 0.13946 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006286 | | | 4.26 Nlocal: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032 ave 5032 max 5032 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: 93464 ave 93464 max 93464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93464 Ave neighs/atom = 135.064 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 = 8 21 2 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) = 4.67 | 4.67 | 4.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3021.814 0 -3021.814 5513.4312 Loop time of 2.14577e-06 on 1 procs for 0 steps with 692 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 | | 2.146e-06 | | |100.00 Nlocal: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5022 ave 5022 max 5022 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: 86376 ave 86376 max 86376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86376 Ave neighs/atom = 124.821 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) = 4.67 | 4.67 | 4.67 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 -3021.814 -3021.814 26.975236 75.022786 4.1247544 5513.4312 5513.4312 508.73943 15651.503 380.0509 2.2997924 4486.3091 Loop time of 9.53674e-07 on 1 procs for 0 steps with 692 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: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5022 ave 5022 max 5022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43188 ave 43188 max 43188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86376 ave 86376 max 86376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86376 Ave neighs/atom = 124.821 Neighbor list builds = 0 Dangerous builds = 0 692 -3021.81399525005 eV 2.29979237559083 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01