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 -60.0811 0) to (30.0388 60.0811 3.49194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87116 4.87116 3.49194 Created 594 atoms create_atoms CPU = 0.000313997 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87116 4.87116 3.49194 Created 594 atoms create_atoms CPU = 0.000185013 secs 594 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 = 9 36 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 10 atoms, new total = 1178 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 = 9 36 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) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5158.8408 0 -5158.8408 20188.266 93 0 -5217.7474 0 -5217.7474 -1752.4012 Loop time of 1.18049 on 1 procs for 93 steps with 1178 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 = -5158.84082462 -5217.74273945 -5217.74741493 Force two-norm initial, final = 58.6231 0.289155 Force max component initial, final = 18.9062 0.056525 Final line search alpha, max atom move = 1 0.056525 Iterations, force evaluations = 93 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1617 | 1.1617 | 1.1617 | 0.0 | 98.41 Neigh | 0.0071871 | 0.0071871 | 0.0071871 | 0.0 | 0.61 Comm | 0.0071144 | 0.0071144 | 0.0071144 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004455 | | | 0.38 Nlocal: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7383 ave 7383 max 7383 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: 157036 ave 157036 max 157036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157036 Ave neighs/atom = 133.307 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -5217.7474 0 -5217.7474 -1752.4012 12604.242 95 0 -5217.7599 0 -5217.7599 -896.28946 12598.239 Loop time of 0.04179 on 1 procs for 2 steps with 1178 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5217.74741493 -5217.75647512 -5217.75985873 Force two-norm initial, final = 21.9223 0.296962 Force max component initial, final = 21.9078 0.0543771 Final line search alpha, max atom move = 0.000107125 5.82516e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040971 | 0.040971 | 0.040971 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000612 | | | 1.46 Nlocal: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 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: 157008 ave 157008 max 157008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157008 Ave neighs/atom = 133.284 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 = 9 36 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) = 5.18 | 5.18 | 5.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5217.7599 0 -5217.7599 -896.28946 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1178 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 | | 1.192e-06 | | |100.00 Nlocal: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 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: 157012 ave 157012 max 157012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157012 Ave neighs/atom = 133.287 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) = 5.18 | 5.18 | 5.18 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 -5217.7599 -5217.7599 30.00413 120.16215 3.4943075 -896.28946 -896.28946 4.5560717 -2694.7606 1.3361656 2.2280633 294.07387 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1178 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: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78506 ave 78506 max 78506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157012 ave 157012 max 157012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157012 Ave neighs/atom = 133.287 Neighbor list builds = 0 Dangerous builds = 0 1178 -5217.75985873058 eV 2.22806325613171 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01