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 = 3.61115 3.61115 3.61115 Created orthogonal box = (0 -58.6779 0) to (11.9768 58.6779 8.84548) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44402 5.33403 5.89699 Created 530 atoms create_atoms CPU = 0.000287056 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44402 5.33403 5.89699 Created 530 atoms create_atoms CPU = 0.000186205 secs 530 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 44 4 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 12 atoms, new total = 1048 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 44 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.31 | 5.31 | 5.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4408.987 0 -4408.987 909.51008 56 0 -4437.4129 0 -4437.4129 -7503.0287 Loop time of 2.48132 on 1 procs for 56 steps with 1048 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4408.9869678 -4437.40967709 -4437.41294366 Force two-norm initial, final = 38.2534 0.322199 Force max component initial, final = 10.624 0.122808 Final line search alpha, max atom move = 1 0.122808 Iterations, force evaluations = 56 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4757 | 2.4757 | 2.4757 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028651 | 0.0028651 | 0.0028651 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002793 | | | 0.11 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859 ave 3859 max 3859 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: 56136 ave 56136 max 56136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56136 Ave neighs/atom = 53.5649 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.31 | 5.31 | 5.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -4437.4129 0 -4437.4129 -7503.0287 12432.778 59 0 -4437.5014 0 -4437.5014 -1818.6932 12389.365 Loop time of 0.134131 on 1 procs for 3 steps with 1048 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4437.41294366 -4437.50126242 -4437.50143989 Force two-norm initial, final = 71.4543 0.356453 Force max component initial, final = 50.8462 0.122475 Final line search alpha, max atom move = 0.000703857 8.62051e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1335 | 0.1335 | 0.1335 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00051 | | | 0.38 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 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: 56392 ave 56392 max 56392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56392 Ave neighs/atom = 53.8092 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 44 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.448 | 5.448 | 5.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4437.5014 0 -4437.5014 -1818.6932 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 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: 56392 ave 56392 max 56392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56392 Ave neighs/atom = 53.8092 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) = 5.448 | 5.448 | 5.448 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 -4437.5014 -4437.5014 11.954142 117.35579 8.8313297 -1818.6932 -1818.6932 3.1132091 -5451.3216 -7.8711782 2.2585301 223.47705 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3855 ave 3855 max 3855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28196 ave 28196 max 28196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56392 ave 56392 max 56392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56392 Ave neighs/atom = 53.8092 Neighbor list builds = 0 Dangerous builds = 0 1048 -4437.50143989149 eV 2.25853011930709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02