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 = 2.86 2.86 2.86 Created orthogonal box = (0 -32.3601 0) to (2.86 32.3601 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.86 4.04465 4.04465 Created 34 atoms create_atoms CPU = 0.000120163 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.86 4.04465 4.04465 Created 34 atoms create_atoms CPU = 1.90735e-05 secs 34 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 68 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -69.594684 0 -69.594684 988989.9 30 0 -287.45531 0 -287.45531 180657.02 Loop time of 0.00913191 on 1 procs for 30 steps with 68 atoms 109.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -69.5946840529 -287.455175813 -287.455313713 Force two-norm initial, final = 46.8786 0.0441016 Force max component initial, final = 12.0566 0.00944864 Final line search alpha, max atom move = 1 0.00944864 Iterations, force evaluations = 30 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0083959 | 0.0083959 | 0.0083959 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 6.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001523 | | | 1.67 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662 ave 2662 max 2662 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: 9792 ave 9792 max 9792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9792 Ave neighs/atom = 144 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -287.45531 0 -287.45531 180657.02 748.66225 290 0 -299.05994 0 -299.05994 1413.1009 787.5767 Loop time of 0.0569339 on 1 procs for 260 steps with 68 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -287.455313713 -299.059839417 -299.059936456 Force two-norm initial, final = 95.0991 0.0067785 Force max component initial, final = 91.0245 0.00212086 Final line search alpha, max atom move = 0.00368787 7.82147e-06 Iterations, force evaluations = 260 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046205 | 0.046205 | 0.046205 | 0.0 | 81.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031402 | 0.0031402 | 0.0031402 | 0.0 | 5.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007588 | | | 13.33 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662 ave 2662 max 2662 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: 10064 ave 10064 max 10064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10064 Ave neighs/atom = 148 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -299.05994 0 -299.05994 1413.1009 Loop time of 1.19209e-06 on 1 procs for 0 steps with 68 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 138 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) = 4.563 | 4.563 | 4.563 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 -299.05994 -299.05994 3.4884059 64.720106 3.4884028 1413.1009 1413.1009 -4.773887 4247.7978 -3.7211393 2.4666744 906.46998 Loop time of 9.53674e-07 on 1 procs for 0 steps with 68 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4692 ave 4692 max 4692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 138 Neighbor list builds = 0 Dangerous builds = 0 68 -299.059936456359 eV 2.46667437074666 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00