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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -54.7478 0) to (54.7438 54.7478 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03051 5.03051 4.02485 Created 742 atoms create_atoms CPU = 0.000221014 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03051 5.03051 4.02485 Created 742 atoms create_atoms CPU = 0.000115156 secs 742 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 27 1 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1460 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3837.108 0 -3837.108 -2295.3047 301 0 -3849.6607 0 -3849.6607 -4890.376 Loop time of 2.69908 on 1 procs for 301 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3837.10798259 -3849.66067848 -3849.66067848 Force two-norm initial, final = 13.9343 1.25899e-05 Force max component initial, final = 3.16947 3.03621e-06 Final line search alpha, max atom move = 1 3.03621e-06 Iterations, force evaluations = 301 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6468 | 2.6468 | 2.6468 | 0.0 | 98.06 Neigh | 0.0039151 | 0.0039151 | 0.0039151 | 0.0 | 0.15 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01755 | | | 0.65 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9529 ave 9529 max 9529 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: 203792 ave 203792 max 203792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203792 Ave neighs/atom = 139.584 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 : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301 0 -3849.6607 0 -3849.6607 -4890.376 24125.774 1301 0 -3849.8588 0 -3849.8588 -625.72725 23993.835 Loop time of 9.92884 on 1 procs for 1000 steps with 1460 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3849.66067848 -3849.85879053 -3849.85879067 Force two-norm initial, final = 101.57 0.0439144 Force max component initial, final = 73.2538 0.0388996 Final line search alpha, max atom move = 0.108166 0.00420761 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5065 | 9.5065 | 9.5065 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095083 | 0.095083 | 0.095083 | 0.0 | 0.96 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3273 | | | 3.30 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9523 ave 9523 max 9523 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: 203604 ave 203604 max 203604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203604 Ave neighs/atom = 139.455 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.638 | 5.638 | 5.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3849.8588 0 -3849.8588 -625.72725 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 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: 203736 ave 203736 max 203736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203736 Ave neighs/atom = 139.545 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) = 5.638 | 5.638 | 5.638 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 -3849.8588 -3849.8588 54.606859 109.49568 4.0128737 -625.72725 -625.72725 -2.5910041 -1874.0202 -0.57051481 2.5087891 985.02966 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101868 ave 101868 max 101868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203736 ave 203736 max 203736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203736 Ave neighs/atom = 139.545 Neighbor list builds = 0 Dangerous builds = 0 1460 -3804.98676653897 eV 2.50878909595259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12