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 = 3.615 3.615 3.615 Created orthogonal box = (0 -56.4717 0) to (28.2341 56.4717 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.000221014 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.000111818 secs 490 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 9 36 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 972 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3393.7115 0 -3393.7115 3206.1756 82 0 -3412.6821 0 -3412.6821 -1020.2445 Loop time of 0.278683 on 1 procs for 82 steps with 972 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3393.71145251 -3412.67917835 -3412.68209462 Force two-norm initial, final = 11.2824 0.137045 Force max component initial, final = 2.80952 0.0218066 Final line search alpha, max atom move = 1 0.0218066 Iterations, force evaluations = 82 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26416 | 0.26416 | 0.26416 | 0.0 | 94.79 Neigh | 0.0051408 | 0.0051408 | 0.0051408 | 0.0 | 1.84 Comm | 0.0057302 | 0.0057302 | 0.0057302 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003655 | | | 1.31 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 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: 83512 ave 83512 max 83512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83512 Ave neighs/atom = 85.9177 Neighbor list builds = 2 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -3412.6821 0 -3412.6821 -1020.2445 11527.7 83 0 -3412.6843 0 -3412.6843 -151.91983 11520.77 Loop time of 0.00626802 on 1 procs for 1 steps with 972 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3412.68209462 -3412.68209462 -3412.68426942 Force two-norm initial, final = 8.22386 4.97008 Force max component initial, final = 8.12355 4.90364 Final line search alpha, max atom move = 0.000123099 0.000603632 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0058618 | 0.0058618 | 0.0058618 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002937 | | | 4.69 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6913 ave 6913 max 6913 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: 83552 ave 83552 max 83552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83552 Ave neighs/atom = 85.9588 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 9 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 4.749 | 4.749 | 4.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3412.6843 0 -3412.6843 -151.91983 Loop time of 1.19209e-06 on 1 procs for 0 steps with 972 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 | | 1.192e-06 | | |100.00 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6913 ave 6913 max 6913 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: 83552 ave 83552 max 83552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83552 Ave neighs/atom = 85.9588 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) = 4.749 | 4.749 | 4.749 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 -3412.6843 -3412.6843 28.231756 112.94345 3.6131215 -151.91983 -151.91983 681.88619 -1026.7034 -110.94225 2.2736591 130.56035 Loop time of 2.14577e-06 on 1 procs for 0 steps with 972 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 | | 2.146e-06 | | |100.00 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6913 ave 6913 max 6913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41776 ave 41776 max 41776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83552 ave 83552 max 83552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83552 Ave neighs/atom = 85.9588 Neighbor list builds = 0 Dangerous builds = 0 972 -3412.68426941639 eV 2.27365905311814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00