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 = 3.615 3.615 3.615 Created orthogonal box = (0 -38.4316 0) to (38.428 38.4316 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 454 atoms create_atoms CPU = 0.000277996 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 454 atoms create_atoms CPU = 0.000144005 secs 454 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 23 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 902 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3122.7636 0 -3122.7636 27472.64 75 0 -3185.7351 0 -3185.7351 459.04929 Loop time of 0.306868 on 1 procs for 75 steps with 902 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3122.76356425 -3185.73288291 -3185.73509304 Force two-norm initial, final = 48.871 0.1457 Force max component initial, final = 12.2365 0.0248049 Final line search alpha, max atom move = 1 0.0248049 Iterations, force evaluations = 75 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29331 | 0.29331 | 0.29331 | 0.0 | 95.58 Neigh | 0.0061359 | 0.0061359 | 0.0061359 | 0.0 | 2.00 Comm | 0.0045874 | 0.0045874 | 0.0045874 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002831 | | | 0.92 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323 ave 6323 max 6323 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: 119160 ave 119160 max 119160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119160 Ave neighs/atom = 132.106 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -3185.7351 0 -3185.7351 459.04929 10677.614 79 0 -3185.7682 0 -3185.7682 -275.88645 10683.237 Loop time of 0.0126441 on 1 procs for 4 steps with 902 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3185.73509304 -3185.76815939 -3185.76816222 Force two-norm initial, final = 17.3141 0.282219 Force max component initial, final = 13.391 0.180211 Final line search alpha, max atom move = 0.0104139 0.0018767 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011899 | 0.011899 | 0.011899 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005534 | | | 4.38 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6343 ave 6343 max 6343 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: 119632 ave 119632 max 119632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119632 Ave neighs/atom = 132.63 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3185.7682 0 -3185.7682 -275.88645 Loop time of 9.53674e-07 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 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: 119556 ave 119556 max 119556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119556 Ave neighs/atom = 132.545 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) = 5.094 | 5.094 | 5.094 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 -3185.7682 -3185.7682 38.335401 76.863184 3.6256385 -275.88645 -275.88645 26.961388 -875.76119 21.140462 2.3097845 144.26221 Loop time of 1.90735e-06 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119556 ave 119556 max 119556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119556 Ave neighs/atom = 132.545 Neighbor list builds = 0 Dangerous builds = 0 902 -3185.76816222487 eV 2.30978447391586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00