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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -35.4527 0) to (7.0899 35.4527 3.1707) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25394 4.25394 3.1707 Created 51 atoms create_atoms CPU = 0.000131845 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25394 4.25394 3.1707 Created 51 atoms create_atoms CPU = 2.00272e-05 secs 51 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 22 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 100 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.377 | 4.377 | 4.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1075.5586 0 -1075.5586 13076.238 23 0 -1079.3732 0 -1079.3732 16226.694 Loop time of 0.638759 on 1 procs for 23 steps with 100 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1075.55857723 -1079.37268923 -1079.37317262 Force two-norm initial, final = 9.48615 0.0576899 Force max component initial, final = 3.43408 0.0137102 Final line search alpha, max atom move = 1 0.0137102 Iterations, force evaluations = 23 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63812 | 0.63812 | 0.63812 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002248 | | | 0.04 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1625 ave 1625 max 1625 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: 6502 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6502 Ave neighs/atom = 65.02 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.377 | 4.377 | 4.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -1079.3732 0 -1079.3732 16226.694 1593.948 26 0 -1079.3926 0 -1079.3926 6675.3687 1599.5963 Loop time of 0.0986631 on 1 procs for 3 steps with 100 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1079.37317262 -1079.39260262 -1079.39261848 Force two-norm initial, final = 15.5403 0.0714113 Force max component initial, final = 11.2061 0.0268479 Final line search alpha, max atom move = 0.00484555 0.000130093 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098423 | 0.098423 | 0.098423 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001855 | | | 0.19 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1565 ave 1565 max 1565 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: 6416 ave 6416 max 6416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6416 Ave neighs/atom = 64.16 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1079.3926 0 -1079.3926 6675.3687 Loop time of 9.53674e-07 on 1 procs for 0 steps with 100 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: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1565 ave 1565 max 1565 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: 6416 ave 6416 max 6416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6416 Ave neighs/atom = 64.16 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) = 4.514 | 4.514 | 4.514 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 -1079.3926 -1079.3926 7.1034016 70.90534 3.1758874 6675.3687 6675.3687 -13.358073 20030.087 9.3775199 2.5698633 113.59723 Loop time of 9.53674e-07 on 1 procs for 0 steps with 100 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: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1565 ave 1565 max 1565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3208 ave 3208 max 3208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6416 ave 6416 max 6416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6416 Ave neighs/atom = 64.16 Neighbor list builds = 0 Dangerous builds = 0 100 -306.970552229063 eV 2.56986329151745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00