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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -43.243 0) to (30.5745 43.243 5.72714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.97314 6.8272 5.72714 Created 458 atoms create_atoms CPU = 0.00040102 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.97314 6.8272 5.72714 Created 458 atoms create_atoms CPU = 0.000282049 secs 458 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 9 23 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 904 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3012.7795 0 -3012.7795 8224.3113 69 0 -3039.1935 0 -3039.1935 -2196.4489 Loop time of 0.291078 on 1 procs for 69 steps with 904 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 = -3012.77952777 -3039.19111187 -3039.1934761 Force two-norm initial, final = 46.1989 0.11851 Force max component initial, final = 13.7633 0.0183536 Final line search alpha, max atom move = 1 0.0183536 Iterations, force evaluations = 69 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28085 | 0.28085 | 0.28085 | 0.0 | 96.49 Neigh | 0.003222 | 0.003222 | 0.003222 | 0.0 | 1.11 Comm | 0.0041096 | 0.0041096 | 0.0041096 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002895 | | | 0.99 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4675 ave 4675 max 4675 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: 113236 ave 113236 max 113236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113236 Ave neighs/atom = 125.261 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -3039.1935 0 -3039.1935 -2196.4489 15144.083 71 0 -3039.2208 0 -3039.2208 -83.75538 15106.252 Loop time of 0.00805092 on 1 procs for 2 steps with 904 atoms 124.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3039.1934761 -3039.21904203 -3039.22078636 Force two-norm initial, final = 31.6323 0.428038 Force max component initial, final = 24.0005 0.382181 Final line search alpha, max atom move = 0.000167599 6.40532e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0076087 | 0.0076087 | 0.0076087 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003431 | | | 4.26 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4675 ave 4675 max 4675 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: 113504 ave 113504 max 113504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113504 Ave neighs/atom = 125.558 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.104 | 5.104 | 5.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3039.2208 0 -3039.2208 -83.75538 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4675 ave 4675 max 4675 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: 114456 ave 114456 max 114456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114456 Ave neighs/atom = 126.611 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) = 5.104 | 5.104 | 5.104 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 -3039.2208 -3039.2208 30.53285 86.485954 5.7206293 -83.75538 -83.75538 -40.479011 -225.99571 15.208585 2.7278888 909.46351 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4675 ave 4675 max 4675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57228 ave 57228 max 57228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114456 ave 114456 max 114456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114456 Ave neighs/atom = 126.611 Neighbor list builds = 0 Dangerous builds = 0 904 -3039.2207863567 eV 2.72788876295948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00