LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -53.1541 0) to (53.1501 53.1541 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60839 4.60839 4.04093 Created 694 atoms create_atoms CPU = 0.000277996 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60839 4.60839 4.04093 Created 694 atoms create_atoms CPU = 0.000147104 secs 694 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1364 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.92 | 5.92 | 5.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5297.8386 0 -5297.8386 -644.34415 489 0 -5310.8019 0 -5310.8019 -5345.2912 Loop time of 9.28033 on 1 procs for 489 steps with 1364 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5297.83858651 -5310.80192752 -5310.80192752 Force two-norm initial, final = 17.2753 1.02934e-05 Force max component initial, final = 5.38966 2.32629e-06 Final line search alpha, max atom move = 1 2.32629e-06 Iterations, force evaluations = 489 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.171 | 9.171 | 9.171 | 0.0 | 98.82 Neigh | 0.00843 | 0.00843 | 0.00843 | 0.0 | 0.09 Comm | 0.069039 | 0.069039 | 0.069039 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03191 | | | 0.34 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11972 ave 11972 max 11972 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: 333484 ave 333484 max 333484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333484 Ave neighs/atom = 244.49 Neighbor list builds = 1 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 : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.92 | 5.92 | 5.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 489 0 -5310.8019 0 -5310.8019 -5345.2912 22832.421 1489 0 -5310.9687 0 -5310.9687 -1245.8636 22717.111 Loop time of 18.5627 on 1 procs for 1000 steps with 1364 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5310.80192752 -5310.96871701 -5310.96871708 Force two-norm initial, final = 92.0827 0.0271519 Force max component initial, final = 68.1176 0.02106 Final line search alpha, max atom move = 0.021688 0.000456749 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.038 | 18.038 | 18.038 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.68 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3986 | | | 2.15 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11916 ave 11916 max 11916 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: 332228 ave 332228 max 332228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332228 Ave neighs/atom = 243.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.057 | 6.057 | 6.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5310.9687 0 -5310.9687 -1245.8636 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11950 ave 11950 max 11950 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: 333044 ave 333044 max 333044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333044 Ave neighs/atom = 244.167 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.057 | 6.057 | 6.057 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 -5310.9687 -5310.9687 53.037232 106.30826 4.029074 -1245.8636 -1245.8636 1.4821522 -3738.081 -0.9919547 2.5162981 791.41072 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11950 ave 11950 max 11950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166522 ave 166522 max 166522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333044 ave 333044 max 333044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333044 Ave neighs/atom = 244.167 Neighbor list builds = 0 Dangerous builds = 0 1364 -5310.96871708487 eV 2.51629811245117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27