LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -37.3604 0) to (45.7526 37.3604 8.72468) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82306 5.43372 5.81645 Created 1321 atoms create_atoms CPU = 0.00170708 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82306 5.43372 5.81645 Created 1321 atoms create_atoms CPU = 0.00152898 secs 1321 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 3 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2604 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.948 | 6.948 | 6.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10032.445 0 -10032.445 5721.1965 80 0 -10182.15 0 -10182.15 -18710.01 Loop time of 2.90511 on 1 procs for 80 steps with 2604 atoms 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10032.4451361 -10182.1408936 -10182.1502079 Force two-norm initial, final = 86.3445 0.43127 Force max component initial, final = 12.3842 0.0698184 Final line search alpha, max atom move = 1 0.0698184 Iterations, force evaluations = 80 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8087 | 2.8087 | 2.8087 | 0.0 | 96.68 Neigh | 0.059022 | 0.059022 | 0.059022 | 0.0 | 2.03 Comm | 0.025555 | 0.025555 | 0.025555 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01182 | | | 0.41 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10204 ave 10204 max 10204 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: 578644 ave 578644 max 578644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578644 Ave neighs/atom = 222.214 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.948 | 6.948 | 6.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -10182.15 0 -10182.15 -18710.01 29826.839 88 0 -10183.967 0 -10183.967 -5574.6534 29595.902 Loop time of 0.17482 on 1 procs for 8 steps with 2604 atoms 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10182.1502079 -10183.9600656 -10183.9669665 Force two-norm initial, final = 498.774 1.1904 Force max component initial, final = 483.187 0.675133 Final line search alpha, max atom move = 5.4334e-05 3.66827e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15784 | 0.15784 | 0.15784 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01624 | | | 9.29 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10229 ave 10229 max 10229 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: 578150 ave 578150 max 578150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578150 Ave neighs/atom = 222.024 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 7.086 | 7.086 | 7.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10183.967 0 -10183.967 -5574.6534 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2604 atoms 139.8% 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10280 ave 10280 max 10280 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: 579530 ave 579530 max 579530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579530 Ave neighs/atom = 222.554 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) = 7.086 | 7.086 | 7.086 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 -10183.967 -10183.967 45.415394 74.720833 8.7214118 -5574.6534 -5574.6534 31.480799 -16791.976 36.534685 2.3300037 2089.5361 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 atoms 314.6% 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10280 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289765 ave 289765 max 289765 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579530 ave 579530 max 579530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579530 Ave neighs/atom = 222.554 Neighbor list builds = 0 Dangerous builds = 0 2604 -10183.9669665399 eV 2.3300036986416 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03