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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -37.9161 0) to (46.4331 37.9161 8.85445) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90967 5.51454 5.90297 Created 1321 atoms create_atoms CPU = 0.000564098 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90967 5.51454 5.90297 Created 1321 atoms create_atoms CPU = 0.000476122 secs 1321 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 9 14 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 2592 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 13.23 | 13.23 | 13.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9099.1103 0 -9099.1103 -3758.4334 21 0 -9131.7212 0 -9131.7212 -18681.641 Loop time of 1.00228 on 1 procs for 21 steps with 2592 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 = -9099.11030974 -9131.71276183 -9131.72123301 Force two-norm initial, final = 17.6765 0.247999 Force max component initial, final = 2.05819 0.0287216 Final line search alpha, max atom move = 1 0.0287216 Iterations, force evaluations = 21 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96585 | 0.96585 | 0.96585 | 0.0 | 96.37 Neigh | 0.030601 | 0.030601 | 0.030601 | 0.0 | 3.05 Comm | 0.0036235 | 0.0036235 | 0.0036235 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002207 | | | 0.22 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14319 ave 14319 max 14319 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: 1.18204e+06 ave 1.18204e+06 max 1.18204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1182044 Ave neighs/atom = 456.035 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -9131.7212 0 -9131.7212 -18681.641 31177.618 27 0 -9133.2115 0 -9133.2115 -5588.6392 30860.002 Loop time of 0.240727 on 1 procs for 6 steps with 2592 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 = -9131.72123301 -9133.20323801 -9133.21145553 Force two-norm initial, final = 410.601 4.93222 Force max component initial, final = 299.677 4.24653 Final line search alpha, max atom move = 3.82699e-05 0.000162515 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23796 | 0.23796 | 0.23796 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002144 | | | 0.89 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14315 ave 14315 max 14315 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: 1.18441e+06 ave 1.18441e+06 max 1.18441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184408 Ave neighs/atom = 456.948 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 9 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 13.14 | 13.14 | 13.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9133.2115 0 -9133.2115 -5588.6392 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15053 ave 15053 max 15053 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: 1.18828e+06 ave 1.18828e+06 max 1.18828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188282 Ave neighs/atom = 458.442 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) = 13.14 | 13.14 | 13.14 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 -9133.2115 -9133.2115 46.212955 75.832192 8.8059983 -5588.6392 -5588.6392 219.42432 -16857.3 -128.04186 2.3089057 1298.268 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15053 ave 15053 max 15053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594141 ave 594141 max 594141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.18828e+06 ave 1.18828e+06 max 1.18828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188282 Ave neighs/atom = 458.442 Neighbor list builds = 0 Dangerous builds = 0 2592 -9133.21145552831 eV 2.30890572519196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01