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 = 4.05 4.05 4.05 Created orthogonal box = (0 -80.19 0) to (49.1036 80.19 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67865 5.72757 6.61362 Created 2357 atoms create_atoms CPU = 0.00068593 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67865 5.72757 6.61362 Created 2357 atoms create_atoms CPU = 0.000590086 secs 2357 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 39 3 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 4667 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15626.311 0 -15626.311 -1518.1065 25 0 -15650.96 0 -15650.96 -3513.5771 Loop time of 0.58001 on 1 procs for 25 steps with 4667 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 = -15626.3114547 -15650.9464128 -15650.9603847 Force two-norm initial, final = 16.5586 0.311771 Force max component initial, final = 2.6498 0.0798845 Final line search alpha, max atom move = 1 0.0798845 Iterations, force evaluations = 25 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57127 | 0.57127 | 0.57127 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039055 | 0.0039055 | 0.0039055 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004834 | | | 0.83 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 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: 649132 ave 649132 max 649132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649132 Ave neighs/atom = 139.09 Neighbor list builds = 0 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -15650.96 0 -15650.96 -3513.5771 78125.777 28 0 -15651.266 0 -15651.266 -520.87107 77827.987 Loop time of 0.0498199 on 1 procs for 3 steps with 4667 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15650.9603847 -15651.2646758 -15651.2655628 Force two-norm initial, final = 227.931 5.10419 Force max component initial, final = 172.288 4.97465 Final line search alpha, max atom move = 0.000113122 0.000562741 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048236 | 0.048236 | 0.048236 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001245 | | | 2.50 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14095 ave 14095 max 14095 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: 650962 ave 650962 max 650962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650962 Ave neighs/atom = 139.482 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15651.266 0 -15651.266 -520.87107 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 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: 651078 ave 651078 max 651078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651078 Ave neighs/atom = 139.507 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) = 11.02 | 11.02 | 11.02 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 -15651.266 -15651.266 49.023865 160.37992 9.8987023 -520.87107 -520.87107 102.24239 -1687.2862 22.430582 2.5567437 2283.5184 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325539 ave 325539 max 325539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 651078 ave 651078 max 651078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651078 Ave neighs/atom = 139.507 Neighbor list builds = 0 Dangerous builds = 0 4667 -15651.2655625913 eV 2.55674366241256 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00