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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -52.9587 0) to (26.4777 52.9587 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.77466 4.77466 3.39012 Created 245 atoms create_atoms CPU = 0.0002141 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.77466 4.77466 3.39012 Created 245 atoms create_atoms CPU = 8.60691e-05 secs 245 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 482 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9304.9172 0 -9304.9172 5347933.5 229 0 -17228.457 0 -17228.457 -271211.58 Loop time of 2.0677 on 1 procs for 229 steps with 482 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9304.91717775 -17228.4410456 -17228.4572518 Force two-norm initial, final = 51241.7 2.05717 Force max component initial, final = 26027.6 0.466164 Final line search alpha, max atom move = 0.0744165 0.0346903 Iterations, force evaluations = 229 435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9447 | 1.9447 | 1.9447 | 0.0 | 94.05 Neigh | 0.057482 | 0.057482 | 0.057482 | 0.0 | 2.78 Comm | 0.055168 | 0.055168 | 0.055168 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01039 | | | 0.50 Nlocal: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22592 ave 22592 max 22592 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: 886266 ave 886266 max 886266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886266 Ave neighs/atom = 1838.73 Neighbor list builds = 3 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 : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229 0 -17228.457 0 -17228.457 -271211.58 9507.3955 337 0 -17428.638 0 -17428.638 498714.24 9143.7334 Loop time of 0.703033 on 1 procs for 108 steps with 482 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17228.4572518 -17428.6244103 -17428.6382061 Force two-norm initial, final = 4506.88 78.9159 Force max component initial, final = 4502.05 55.7282 Final line search alpha, max atom move = 3.29718e-05 0.00183746 Iterations, force evaluations = 108 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64742 | 0.64742 | 0.64742 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03993 | | | 5.68 Nlocal: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22592 ave 22592 max 22592 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: 887076 ave 887076 max 887076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887076 Ave neighs/atom = 1840.41 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.64 | 11.64 | 11.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17428.638 0 -17428.638 498714.24 Loop time of 9.53674e-07 on 1 procs for 0 steps with 482 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: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22144 ave 22144 max 22144 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: 925822 ave 925822 max 925822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925822 Ave neighs/atom = 1920.79 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) = 11.64 | 11.64 | 11.64 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 -17428.638 -17428.638 27.291195 105.91741 3.163251 498714.24 498714.24 -10064.784 1512253.2 -6045.6466 2.7898817 734.62836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 482 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: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22144 ave 22144 max 22144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462911 ave 462911 max 462911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925822 ave 925822 max 925822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925822 Ave neighs/atom = 1920.79 Neighbor list builds = 0 Dangerous builds = 0 482 -17428.6382061191 eV 2.78988174517027 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02