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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -63.5013 0) to (38.884 63.5013 9.87654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27161 6.1449 6.58436 Created 1492 atoms create_atoms CPU = 0.000730038 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27161 6.1449 6.58436 Created 1492 atoms create_atoms CPU = 0.000595808 secs 1492 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2946 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.095 | 6.095 | 6.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9835.4821 0 -9835.4821 1248.5851 112 0 -9880.4345 0 -9880.4345 -5543.1873 Loop time of 1.30221 on 1 procs for 112 steps with 2946 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 = -9835.48212028 -9880.42585992 -9880.4344637 Force two-norm initial, final = 36.8672 0.247541 Force max component initial, final = 5.44938 0.0362247 Final line search alpha, max atom move = 1 0.0362247 Iterations, force evaluations = 112 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 95.83 Neigh | 0.030059 | 0.030059 | 0.030059 | 0.0 | 2.31 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01304 | | | 1.00 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8586 ave 8586 max 8586 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: 328752 ave 328752 max 328752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328752 Ave neighs/atom = 111.593 Neighbor list builds = 3 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.095 | 6.095 | 6.095 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -9880.4345 0 -9880.4345 -5543.1873 48774.024 116 0 -9880.7843 0 -9880.7843 -1571.0079 48532.5 Loop time of 0.0340679 on 1 procs for 4 steps with 2946 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9880.4344637 -9880.78312129 -9880.78429447 Force two-norm initial, final = 195.695 0.283023 Force max component initial, final = 150.028 0.0402736 Final line search alpha, max atom move = 0.00018162 7.3145e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032628 | 0.032628 | 0.032628 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001152 | | | 3.38 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8771 ave 8771 max 8771 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: 329794 ave 329794 max 329794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329794 Ave neighs/atom = 111.946 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.233 | 6.233 | 6.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9880.7843 0 -9880.7843 -1571.0079 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2946 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: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8814 ave 8814 max 8814 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: 344874 ave 344874 max 344874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344874 Ave neighs/atom = 117.065 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) = 6.233 | 6.233 | 6.233 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 -9880.7843 -9880.7843 38.809896 127.00265 9.8463985 -1571.0079 -1571.0079 -1.2495628 -4711.864 0.089979345 2.6098552 1551.2424 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2946 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: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8814 ave 8814 max 8814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172437 ave 172437 max 172437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344874 ave 344874 max 344874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344874 Ave neighs/atom = 117.065 Neighbor list builds = 0 Dangerous builds = 0 2946 -9880.78429447393 eV 2.60985517372492 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01