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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -62.5178 0) to (31.2571 62.5178 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70997 4.70997 3.65836 Created 585 atoms create_atoms CPU = 0.000202894 secs 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70997 4.70997 3.65836 Created 585 atoms create_atoms CPU = 0.000108957 secs 585 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 35 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 1 atoms, new total = 1169 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 35 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) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4620.6267 0 -4620.6267 14598.084 215 0 -4672.471 0 -4672.471 -1083.4212 Loop time of 1.5418 on 1 procs for 215 steps with 1169 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4620.62670966 -4672.46658036 -4672.4709897 Force two-norm initial, final = 45.0088 0.239972 Force max component initial, final = 10.0311 0.0649109 Final line search alpha, max atom move = 1 0.0649109 Iterations, force evaluations = 215 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 97.39 Neigh | 0.0086732 | 0.0086732 | 0.0086732 | 0.0 | 0.56 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01121 | | | 0.73 Nlocal: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421 ave 8421 max 8421 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: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 137.995 Neighbor list builds = 2 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 : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215 0 -4672.471 0 -4672.471 -1083.4212 14297.803 258 0 -4683.8206 0 -4683.8206 -10423.4 14404.456 Loop time of 0.183761 on 1 procs for 43 steps with 1169 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4672.4709897 -4683.81797207 -4683.82058234 Force two-norm initial, final = 428.371 5.81205 Force max component initial, final = 390.291 4.66838 Final line search alpha, max atom move = 0.00064595 0.00301554 Iterations, force evaluations = 43 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16954 | 0.16954 | 0.16954 | 0.0 | 92.26 Neigh | 0.0044532 | 0.0044532 | 0.0044532 | 0.0 | 2.42 Comm | 0.0022929 | 0.0022929 | 0.0022929 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007478 | | | 4.07 Nlocal: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8501 ave 8501 max 8501 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: 162796 ave 162796 max 162796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162796 Ave neighs/atom = 139.261 Neighbor list builds = 1 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 35 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) = 5.191 | 5.191 | 5.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4683.8206 0 -4683.8206 -10423.4 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1169 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: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8496 ave 8496 max 8496 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: 162794 ave 162794 max 162794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162794 Ave neighs/atom = 139.259 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) = 5.191 | 5.191 | 5.191 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 -4683.8206 -4683.8206 30.26822 125.03565 3.8060643 -10423.4 -10423.4 -184.57933 -31625.837 540.21775 2.2759997 686.47671 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1169 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: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8496 ave 8496 max 8496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81397 ave 81397 max 81397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162794 ave 162794 max 162794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162794 Ave neighs/atom = 139.259 Neighbor list builds = 0 Dangerous builds = 0 1169 -4683.82058234462 eV 2.27599972952692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01