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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -54.6282 0) to (31.538 54.6282 4.94555) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65314 4.17899 4.94555 Created 734 atoms create_atoms CPU = 0.000443935 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65314 4.17899 4.94555 Created 734 atoms create_atoms CPU = 0.000389099 secs 734 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 30 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1464 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.507 | 5.507 | 5.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5751.5627 0 -5751.5627 27834.401 73 0 -5857.8577 0 -5857.8577 775.39328 Loop time of 0.576284 on 1 procs for 73 steps with 1464 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5751.56268205 -5857.85226442 -5857.85768709 Force two-norm initial, final = 209.267 0.268139 Force max component initial, final = 58.5477 0.0493928 Final line search alpha, max atom move = 1 0.0493928 Iterations, force evaluations = 73 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56487 | 0.56487 | 0.56487 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069103 | 0.0069103 | 0.0069103 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004505 | | | 0.78 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8264 ave 8264 max 8264 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: 199440 ave 199440 max 199440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199440 Ave neighs/atom = 136.23 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.507 | 5.507 | 5.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -5857.8577 0 -5857.8577 775.39328 17040.987 74 0 -5857.8613 0 -5857.8613 155.36079 17047.059 Loop time of 0.0105779 on 1 procs for 1 steps with 1464 atoms 189.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5857.85768709 -5857.85768709 -5857.86130127 Force two-norm initial, final = 13.9574 4.26174 Force max component initial, final = 13.4194 4.08418 Final line search alpha, max atom move = 7.45191e-05 0.000304349 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010154 | 0.010154 | 0.010154 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003071 | | | 2.90 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238 ave 8238 max 8238 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: 201104 ave 201104 max 201104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201104 Ave neighs/atom = 137.366 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.644 | 5.644 | 5.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5857.8613 0 -5857.8613 155.36079 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238 ave 8238 max 8238 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: 201080 ave 201080 max 201080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201080 Ave neighs/atom = 137.35 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) = 5.644 | 5.644 | 5.644 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 -5857.8613 -5857.8613 31.553686 109.2564 4.9448428 155.36079 155.36079 -111.63848 961.51977 -383.79891 2.2724945 483.34131 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238 ave 8238 max 8238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100540 ave 100540 max 100540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201080 ave 201080 max 201080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201080 Ave neighs/atom = 137.35 Neighbor list builds = 0 Dangerous builds = 0 1464 -5857.86130126787 eV 2.27249451655383 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00