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 = 3.49194 3.49194 3.49194 Created orthogonal box = (0 -65.8893 0) to (32.9429 65.8893 3.49194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.81188 4.81188 3.49194 Created 714 atoms create_atoms CPU = 0.000247955 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.81188 4.81188 3.49194 Created 714 atoms create_atoms CPU = 0.000146866 secs 714 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, 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 6.85342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1420 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85342 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6233.6198 0 -6233.6198 17833.838 31 0 -6288.7594 0 -6288.7594 2973.9576 Loop time of 0.479889 on 1 procs for 31 steps with 1420 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 = -6233.61978797 -6288.75438179 -6288.75938874 Force two-norm initial, final = 77.6958 0.311452 Force max component initial, final = 18.8617 0.0733958 Final line search alpha, max atom move = 1 0.0733958 Iterations, force evaluations = 31 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47162 | 0.47162 | 0.47162 | 0.0 | 98.28 Neigh | 0.0037341 | 0.0037341 | 0.0037341 | 0.0 | 0.78 Comm | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001795 | | | 0.37 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8589 ave 8589 max 8589 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: 189236 ave 189236 max 189236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189236 Ave neighs/atom = 133.265 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -6288.7594 0 -6288.7594 2973.9576 15159.079 34 0 -6288.7968 0 -6288.7968 1146.1777 15174.365 Loop time of 0.0359299 on 1 procs for 3 steps with 1420 atoms 111.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6288.75938874 -6288.79567903 -6288.79681598 Force two-norm initial, final = 33.1853 1.359 Force max component initial, final = 32.8981 1.28576 Final line search alpha, max atom move = 0.000108745 0.000139821 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035155 | 0.035155 | 0.035155 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000571 | | | 1.59 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8581 ave 8581 max 8581 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: 189236 ave 189236 max 189236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189236 Ave neighs/atom = 133.265 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 = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85342 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) = 5.239 | 5.239 | 5.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6288.7968 0 -6288.7968 1146.1777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8581 ave 8581 max 8581 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: 189236 ave 189236 max 189236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189236 Ave neighs/atom = 133.265 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) = 5.239 | 5.239 | 5.239 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 -6288.7968 -6288.7968 32.90778 131.77851 3.4991885 1146.1777 1146.1777 -135.61167 3543.4399 30.704966 2.2255043 413.52108 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8581 ave 8581 max 8581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94618 ave 94618 max 94618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189236 ave 189236 max 189236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189236 Ave neighs/atom = 133.265 Neighbor list builds = 0 Dangerous builds = 0 1420 -6288.79681597889 eV 2.22550427198942 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00