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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -38.0218 0) to (26.8829 38.0218 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97397 4.92828 5.17361 Created 438 atoms create_atoms CPU = 0.000317097 secs 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97397 4.92828 5.17361 Created 438 atoms create_atoms CPU = 0.00018096 secs 438 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 ghost atom cutoff = 8 binsize = 4, bins = 7 20 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 862 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 ghost atom cutoff = 8 binsize = 4, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3375.5823 0 -3375.5823 63266.813 764 0 -3505.4238 0 -3505.4238 -69957.701 Loop time of 5.03268 on 1 procs for 764 steps with 862 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 = -3375.58233494 -3505.42056667 -3505.42377633 Force two-norm initial, final = 182.194 0.190204 Force max component initial, final = 30.3983 0.0533823 Final line search alpha, max atom move = 1 0.0533823 Iterations, force evaluations = 764 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8847 | 4.8847 | 4.8847 | 0.0 | 97.06 Neigh | 0.059596 | 0.059596 | 0.059596 | 0.0 | 1.18 Comm | 0.055932 | 0.055932 | 0.055932 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03249 | | | 0.65 Nlocal: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926 ave 5926 max 5926 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: 145166 ave 145166 max 145166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145166 Ave neighs/atom = 168.406 Neighbor list builds = 15 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 : 764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 764 0 -3505.4238 0 -3505.4238 -69957.701 10576.262 807 0 -3525.449 0 -3525.449 6733.0818 10048.197 Loop time of 0.170873 on 1 procs for 43 steps with 862 atoms 105.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3505.42377633 -3525.4485301 -3525.44896504 Force two-norm initial, final = 889.391 4.01639 Force max component initial, final = 789.931 2.47245 Final line search alpha, max atom move = 0.00096438 0.00238438 Iterations, force evaluations = 43 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16334 | 0.16334 | 0.16334 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005922 | | | 3.47 Nlocal: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 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: 145118 ave 145118 max 145118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145118 Ave neighs/atom = 168.35 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3525.449 0 -3525.449 6733.0818 Loop time of 9.53674e-07 on 1 procs for 0 steps with 862 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: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6220 ave 6220 max 6220 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: 148086 ave 148086 max 148086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148086 Ave neighs/atom = 171.794 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) = 5.128 | 5.128 | 5.128 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 -3525.449 -3525.449 26.6527 76.043578 4.9577474 6733.0818 6733.0818 -390.85466 20943.419 -353.31855 2.1859744 2826.6865 Loop time of 1.90735e-06 on 1 procs for 0 steps with 862 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: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6220 ave 6220 max 6220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74043 ave 74043 max 74043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148086 ave 148086 max 148086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148086 Ave neighs/atom = 171.794 Neighbor list builds = 0 Dangerous builds = 0 862 -3525.44896504166 eV 2.18597440373787 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05