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 -59.6722 0) to (48.7188 59.6722 9.87634) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00643 5.7216 6.58423 Created 1757 atoms create_atoms CPU = 0.000658989 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00643 5.7216 6.58423 Created 1757 atoms create_atoms CPU = 0.000555992 secs 1757 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 = 11 27 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 42 atoms, new total = 3472 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 = 11 27 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) = 7.434 | 7.434 | 7.434 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11603.522 0 -11603.522 337.43795 58 0 -11636.168 0 -11636.168 -3416.6345 Loop time of 1.31422 on 1 procs for 58 steps with 3472 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11603.5222731 -11636.1578284 -11636.1683167 Force two-norm initial, final = 28.3056 0.231807 Force max component initial, final = 4.22815 0.0419617 Final line search alpha, max atom move = 0.997908 0.0418739 Iterations, force evaluations = 58 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2688 | 1.2688 | 1.2688 | 0.0 | 96.54 Neigh | 0.030203 | 0.030203 | 0.030203 | 0.0 | 2.30 Comm | 0.0074375 | 0.0074375 | 0.0074375 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007784 | | | 0.59 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11455 ave 11455 max 11455 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: 608012 ave 608012 max 608012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608012 Ave neighs/atom = 175.119 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.434 | 7.434 | 7.434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -11636.168 0 -11636.168 -3416.6345 57424.208 61 0 -11636.388 0 -11636.388 -476.64778 57213.522 Loop time of 0.072928 on 1 procs for 3 steps with 3472 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11636.1683167 -11636.3870816 -11636.3878083 Force two-norm initial, final = 168.091 0.252354 Force max component initial, final = 121.335 0.0476585 Final line search alpha, max atom move = 0.00023683 1.1287e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071086 | 0.071086 | 0.071086 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001478 | | | 2.03 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11462 ave 11462 max 11462 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: 608054 ave 608054 max 608054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608054 Ave neighs/atom = 175.131 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 = 11 27 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) = 7.572 | 7.572 | 7.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11636.388 0 -11636.388 -476.64778 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11488 ave 11488 max 11488 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: 608230 ave 608230 max 608230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608230 Ave neighs/atom = 175.181 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) = 7.572 | 7.572 | 7.572 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 -11636.388 -11636.388 48.616987 119.34437 9.8607221 -476.64778 -476.64778 -0.396328 -1428.947 -0.60004704 2.5655188 2150.1887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11488 ave 11488 max 11488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304115 ave 304115 max 304115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608230 ave 608230 max 608230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608230 Ave neighs/atom = 175.181 Neighbor list builds = 0 Dangerous builds = 0 3472 -11636.3878083381 eV 2.56551880218717 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01