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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -46.2787 0) to (11.5688 46.2787 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62751 4.62751 3.65836 Created 162 atoms create_atoms CPU = 0.000161171 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62751 4.62751 3.65836 Created 162 atoms create_atoms CPU = 4.60148e-05 secs 162 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 26 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 319 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1249.0703 0 -1249.0703 22292.008 174 0 -1273.2442 0 -1273.2442 -936.84082 Loop time of 0.384286 on 1 procs for 174 steps with 319 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1249.07027501 -1273.24304945 -1273.24418992 Force two-norm initial, final = 36.8421 0.111679 Force max component initial, final = 9.67739 0.0383631 Final line search alpha, max atom move = 1 0.0383631 Iterations, force evaluations = 174 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37127 | 0.37127 | 0.37127 | 0.0 | 96.61 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.56 Comm | 0.007508 | 0.007508 | 0.007508 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003352 | | | 0.87 Nlocal: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3886 ave 3886 max 3886 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: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 135.624 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -1273.2442 0 -1273.2442 -936.84082 3917.2866 233 0 -1275.1879 0 -1275.1879 -5471.5416 3914.8234 Loop time of 0.078481 on 1 procs for 59 steps with 319 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1273.24418992 -1275.18668485 -1275.18786817 Force two-norm initial, final = 72.2109 2.15824 Force max component initial, final = 65.3091 1.75629 Final line search alpha, max atom move = 0.000772644 0.00135699 Iterations, force evaluations = 59 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072575 | 0.072575 | 0.072575 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004506 | | | 5.74 Nlocal: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3871 ave 3871 max 3871 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: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 135.868 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1275.1879 0 -1275.1879 -5471.5416 Loop time of 9.53674e-07 on 1 procs for 0 steps with 319 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: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3951 ave 3951 max 3951 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: 43968 ave 43968 max 43968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43968 Ave neighs/atom = 137.831 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) = 4.593 | 4.593 | 4.593 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 -1275.1879 -1275.1879 11.169345 92.557439 3.7868069 -5471.5416 -5471.5416 -693.96165 -15599.093 -121.57021 2.2696042 234.22558 Loop time of 9.53674e-07 on 1 procs for 0 steps with 319 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: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3951 ave 3951 max 3951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21984 ave 21984 max 21984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43968 ave 43968 max 43968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43968 Ave neighs/atom = 137.831 Neighbor list builds = 0 Dangerous builds = 0 319 -1275.18786817343 eV 2.26960422968797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00