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 = 4.032 4.032 4.032 Created orthogonal box = (0 -53.4946 0) to (32.7561 53.4946 9.87634) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95566 6.07847 6.58423 Created 1071 atoms create_atoms CPU = 0.000518084 secs 1071 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95566 6.07847 6.58423 Created 1071 atoms create_atoms CPU = 0.000370026 secs 1071 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 8 25 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2110 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 6.035 | 6.035 | 6.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7076.4598 0 -7076.4598 1664.5583 12 0 -7082.6013 0 -7082.6013 1373.8838 Loop time of 0.210448 on 1 procs for 12 steps with 2110 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7076.45981685 -7082.59623113 -7082.60129821 Force two-norm initial, final = 11.176 0.0963423 Force max component initial, final = 1.16754 0.0043531 Final line search alpha, max atom move = 1 0.0043531 Iterations, force evaluations = 12 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20801 | 0.20801 | 0.20801 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001149 | | | 0.55 Nlocal: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331 ave 8331 max 8331 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: 370528 ave 370528 max 370528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370528 Ave neighs/atom = 175.606 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.035 | 6.035 | 6.035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -7082.6013 0 -7082.6013 1373.8838 34612.122 13 0 -7082.604 0 -7082.604 958.88327 34629.769 Loop time of 0.0262032 on 1 procs for 1 steps with 2110 atoms 114.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7082.60129821 -7082.60129821 -7082.60398587 Force two-norm initial, final = 13.8439 3.39828 Force max component initial, final = 12.7671 3.1471 Final line search alpha, max atom move = 7.83262e-05 0.0002465 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025566 | 0.025566 | 0.025566 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004911 | | | 1.87 Nlocal: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331 ave 8331 max 8331 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: 369760 ave 369760 max 369760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369760 Ave neighs/atom = 175.242 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 6.173 | 6.173 | 6.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7082.604 0 -7082.604 958.88327 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2110 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: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331 ave 8331 max 8331 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: 369760 ave 369760 max 369760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369760 Ave neighs/atom = 175.242 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) = 6.173 | 6.173 | 6.173 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 -7082.604 -7082.604 32.767889 106.98911 9.8778298 958.88327 958.88327 59.171886 2963.103 -145.62506 2.6850897 930.47475 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2110 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: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331 ave 8331 max 8331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184880 ave 184880 max 184880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369760 ave 369760 max 369760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369760 Ave neighs/atom = 175.242 Neighbor list builds = 0 Dangerous builds = 0 2110 -7082.60398587301 eV 2.68508968589876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00