LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -73.3472 0) to (36.6716 73.3472 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47214 4.47214 4.0497 Created 657 atoms create_atoms CPU = 0.000208139 secs 657 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47214 4.47214 4.0497 Created 657 atoms create_atoms CPU = 9.01222e-05 secs 657 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 39 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1299 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4359.3774 0 -4359.3774 -234.28061 470 0 -4369.3498 0 -4369.3498 -4698.0191 Loop time of 3.13771 on 1 procs for 470 steps with 1299 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 = -4359.37740043 -4369.34976225 -4369.34976225 Force two-norm initial, final = 21.0914 6.75715e-06 Force max component initial, final = 6.92765 2.00703e-06 Final line search alpha, max atom move = 1 2.00703e-06 Iterations, force evaluations = 470 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0593 | 3.0593 | 3.0593 | 0.0 | 97.50 Neigh | 0.0040531 | 0.0040531 | 0.0040531 | 0.0 | 0.13 Comm | 0.046438 | 0.046438 | 0.046438 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02793 | | | 0.89 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8781 ave 8781 max 8781 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: 159806 ave 159806 max 159806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159806 Ave neighs/atom = 123.022 Neighbor list builds = 1 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 : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 470 0 -4369.3498 0 -4369.3498 -4698.0191 21785.387 1470 0 -4369.456 0 -4369.456 -1297.4569 21695.698 Loop time of 6.59914 on 1 procs for 1000 steps with 1299 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4369.34976225 -4369.45596309 -4369.45596309 Force two-norm initial, final = 71.8712 0.00635311 Force max component initial, final = 52.4909 0.00399769 Final line search alpha, max atom move = 0.160488 0.000641582 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.191 | 6.191 | 6.191 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090887 | 0.090887 | 0.090887 | 0.0 | 1.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3173 | | | 4.81 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8746 ave 8746 max 8746 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: 153010 ave 153010 max 153010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153010 Ave neighs/atom = 117.791 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.212 | 5.212 | 5.212 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4369.456 0 -4369.456 -1297.4569 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8773 ave 8773 max 8773 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: 159810 ave 159810 max 159810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159810 Ave neighs/atom = 123.025 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.212 | 5.212 | 5.212 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 -4369.456 -4369.456 36.58719 146.69435 4.0423247 -1297.4569 -1297.4569 0.19234079 -3892.2683 -0.29468232 2.5971591 262.95471 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8773 ave 8773 max 8773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79905 ave 79905 max 79905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159810 ave 159810 max 159810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159810 Ave neighs/atom = 123.025 Neighbor list builds = 0 Dangerous builds = 0 1299 -4369.45596308692 eV 2.59715911857756 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09