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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -36.3444 0) to (25.6973 36.3444 4.03795) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75876 4.93527 4.03795 Created 326 atoms create_atoms CPU = 0.000332117 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75876 4.93527 4.03795 Created 326 atoms create_atoms CPU = 0.000219107 secs 326 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 ghost atom cutoff = 8 binsize = 4, bins = 7 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 644 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2540.7367 0 -2540.7367 55694.383 14 0 -2645.4327 0 -2645.4327 -356.7637 Loop time of 0.0630481 on 1 procs for 14 steps with 644 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2540.73674544 -2645.43121608 -2645.4327299 Force two-norm initial, final = 238.84 0.103088 Force max component initial, final = 73.7718 0.0180768 Final line search alpha, max atom move = 1 0.0180768 Iterations, force evaluations = 14 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061682 | 0.061682 | 0.061682 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005038 | | | 0.80 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 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: 108356 ave 108356 max 108356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108356 Ave neighs/atom = 168.255 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -2645.4327 0 -2645.4327 -356.7637 7542.5003 16 0 -2645.4367 0 -2645.4367 1051.66 7536.361 Loop time of 0.013993 on 1 procs for 2 steps with 644 atoms 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2645.4327299 -2645.43648563 -2645.43670709 Force two-norm initial, final = 11.8658 0.104159 Force max component initial, final = 10.4984 0.0207616 Final line search alpha, max atom move = 0.000611211 1.26897e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013324 | 0.013324 | 0.013324 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005064 | | | 3.62 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 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: 108236 ave 108236 max 108236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108236 Ave neighs/atom = 168.068 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 ghost atom cutoff = 8 binsize = 4, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.06 | 5.06 | 5.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2645.4367 0 -2645.4367 1051.66 Loop time of 2.14577e-06 on 1 procs for 0 steps with 644 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 | | 2.146e-06 | | |100.00 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 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: 108244 ave 108244 max 108244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108244 Ave neighs/atom = 168.081 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) = 5.06 | 5.06 | 5.06 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 -2645.4367 -2645.4367 25.694242 72.688721 4.0351424 1051.66 1051.66 -1.2306782 3156.0207 0.18994916 2.2233845 442.12144 Loop time of 1.90735e-06 on 1 procs for 0 steps with 644 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: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54122 ave 54122 max 54122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108244 ave 108244 max 108244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108244 Ave neighs/atom = 168.081 Neighbor list builds = 0 Dangerous builds = 0 644 -2645.43670708934 eV 2.2233845055768 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00