LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -40.3709 0) to (9.51483 40.3709 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32492 4.89309 4.05714 Created 134 atoms create_atoms CPU = 0.000511169 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32492 4.89309 4.05714 Created 134 atoms create_atoms CPU = 0.000323057 secs 134 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 16 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 260 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.907 | 4.907 | 4.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1056.1941 0 -1056.1941 -608.14543 44 0 -1071.1436 0 -1071.1436 -21907.594 Loop time of 0.265466 on 1 procs for 44 steps with 260 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 = -1056.19409276 -1071.14260747 -1071.14362642 Force two-norm initial, final = 12.4108 0.11689 Force max component initial, final = 3.78531 0.0147936 Final line search alpha, max atom move = 1 0.0147936 Iterations, force evaluations = 44 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25606 | 0.25606 | 0.25606 | 0.0 | 96.46 Neigh | 0.0042071 | 0.0042071 | 0.0042071 | 0.0 | 1.58 Comm | 0.0040693 | 0.0040693 | 0.0040693 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001134 | | | 0.43 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6464 ave 6464 max 6464 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: 98220 ave 98220 max 98220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98220 Ave neighs/atom = 377.769 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.907 | 4.907 | 4.907 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1071.1436 0 -1071.1436 -21907.594 3116.8747 73 0 -1072.486 0 -1072.486 -2688.0382 3078.2737 Loop time of 0.0939941 on 1 procs for 29 steps with 260 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 = -1071.14362642 -1072.48529163 -1072.48598525 Force two-norm initial, final = 98.6501 0.939219 Force max component initial, final = 96.5342 0.706605 Final line search alpha, max atom move = 0.000452612 0.000319818 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089022 | 0.089022 | 0.089022 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003542 | | | 3.77 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6419 ave 6419 max 6419 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: 98032 ave 98032 max 98032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98032 Ave neighs/atom = 377.046 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1072.486 0 -1072.486 -2688.0382 Loop time of 9.53674e-07 on 1 procs for 0 steps with 260 atoms 209.7% 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6515 ave 6515 max 6515 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: 98524 ave 98524 max 98524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98524 Ave neighs/atom = 378.938 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) = 5.046 | 5.046 | 5.046 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 -1072.486 -1072.486 9.2872249 80.741777 4.1050926 -2688.0382 -2688.0382 -181.29886 -7510.6959 -372.11974 2.434214 292.28749 Loop time of 2.14577e-06 on 1 procs for 0 steps with 260 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6515 ave 6515 max 6515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49262 ave 49262 max 49262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98524 ave 98524 max 98524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98524 Ave neighs/atom = 378.938 Neighbor list builds = 0 Dangerous builds = 0 260 -1072.48598525421 eV 2.4342139889012 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00