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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -53.2661 0) to (13.3155 53.2661 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32618 5.32618 4.21072 Created 162 atoms create_atoms CPU = 0.000201941 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32618 5.32618 4.21072 Created 162 atoms create_atoms CPU = 7.20024e-05 secs 162 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 24 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 318 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.47 | 4.47 | 4.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1174.1879 0 -1174.1879 8015.2074 257 0 -1183.7395 0 -1183.7395 140.52915 Loop time of 0.751075 on 1 procs for 257 steps with 318 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 = -1174.18790772 -1183.73954624 -1183.73954624 Force two-norm initial, final = 22.3817 2.0366e-06 Force max component initial, final = 5.82722 6.87336e-07 Final line search alpha, max atom move = 1 6.87336e-07 Iterations, force evaluations = 257 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73228 | 0.73228 | 0.73228 | 0.0 | 97.50 Neigh | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.19 Comm | 0.012216 | 0.012216 | 0.012216 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00512 | | | 0.68 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 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: 54720 ave 54720 max 54720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54720 Ave neighs/atom = 172.075 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 257 0 -1183.7395 0 -1183.7395 140.52915 5973.0061 1091 0 -1183.7407 0 -1183.7407 607.89277 5965.9902 Loop time of 2.45032 on 1 procs for 834 steps with 318 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 = -1183.73954624 -1183.74070643 -1183.74070643 Force two-norm initial, final = 2.71034 5.55995e-07 Force max component initial, final = 2.1114 4.42581e-07 Final line search alpha, max atom move = 1 4.42581e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2956 | 2.2956 | 2.2956 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037924 | 0.037924 | 0.037924 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1168 | | | 4.76 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 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: 54736 ave 54736 max 54736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54736 Ave neighs/atom = 172.126 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1183.7407 0 -1183.7407 607.89277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 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: 54760 ave 54760 max 54760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54760 Ave neighs/atom = 172.201 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) = 4.61 | 4.61 | 4.61 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 -1183.7407 -1183.7407 13.310142 106.53211 4.2074535 607.89277 607.89277 -5.8853254e-06 1823.6784 -0.00011876376 2.7512336 243.7616 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27380 ave 27380 max 27380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54760 ave 54760 max 54760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54760 Ave neighs/atom = 172.201 Neighbor list builds = 0 Dangerous builds = 0 318 -1153.19706718512 eV 2.75123360440009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03