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 = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -35.902 0) to (17.9492 35.902 3.58984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02577 5.02577 3.58984 Created 202 atoms create_atoms CPU = 0.000209093 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02577 5.02577 3.58984 Created 202 atoms create_atoms CPU = 8.39233e-05 secs 202 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 5 19 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 398 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1363.2094 0 -1363.2094 31549.135 73 0 -1393.8799 0 -1393.8799 1326.1077 Loop time of 0.517457 on 1 procs for 73 steps with 398 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1363.20943523 -1393.87880498 -1393.87993859 Force two-norm initial, final = 33.8067 0.119584 Force max component initial, final = 11.6858 0.0325304 Final line search alpha, max atom move = 1 0.0325304 Iterations, force evaluations = 73 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50788 | 0.50788 | 0.50788 | 0.0 | 98.15 Neigh | 0.0037987 | 0.0037987 | 0.0037987 | 0.0 | 0.73 Comm | 0.0039513 | 0.0039513 | 0.0039513 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001832 | | | 0.35 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 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: 63900 ave 63900 max 63900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63900 Ave neighs/atom = 160.553 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.478 | 4.478 | 4.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -1393.8799 0 -1393.8799 1326.1077 4626.6583 77 0 -1393.9005 0 -1393.9005 424.46039 4629.7059 Loop time of 0.024404 on 1 procs for 4 steps with 398 atoms 122.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1393.87993859 -1393.90032863 -1393.90049478 Force two-norm initial, final = 9.77773 0.252937 Force max component initial, final = 7.75446 0.159677 Final line search alpha, max atom move = 0.00157685 0.000251788 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02381 | 0.02381 | 0.02381 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004399 | | | 1.80 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 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: 64376 ave 64376 max 64376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64376 Ave neighs/atom = 161.749 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1393.9005 0 -1393.9005 424.46039 Loop time of 9.53674e-07 on 1 procs for 0 steps with 398 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: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 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: 62472 ave 62472 max 62472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62472 Ave neighs/atom = 156.965 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) = 4.615 | 4.615 | 4.615 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 -1393.9005 -1393.9005 17.902474 71.803909 3.6015734 424.46039 424.46039 55.114881 1178.7264 39.539945 2.2988596 155.09964 Loop time of 1.90735e-06 on 1 procs for 0 steps with 398 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: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31236 ave 31236 max 31236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62472 ave 62472 max 62472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62472 Ave neighs/atom = 156.965 Neighbor list builds = 0 Dangerous builds = 0 398 -1393.90049477917 eV 2.29885964522478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00