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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -50.4454 0) to (25.2211 50.4454 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34846 4.34846 3.31169 Created 466 atoms create_atoms CPU = 0.0001719 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34846 4.34846 3.31169 Created 466 atoms create_atoms CPU = 0.000137091 secs 466 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 27 1 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 914 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3500.8854 0 -3500.8854 16788.151 120 0 -3544.3518 0 -3544.3518 88701.678 Loop time of 0.989003 on 1 procs for 120 steps with 914 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3500.88538757 -3544.34837782 -3544.35180197 Force two-norm initial, final = 82.6308 0.328992 Force max component initial, final = 20.4432 0.0210355 Final line search alpha, max atom move = 1 0.0210355 Iterations, force evaluations = 120 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96363 | 0.96363 | 0.96363 | 0.0 | 97.43 Neigh | 0.007726 | 0.007726 | 0.007726 | 0.0 | 0.78 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005605 | | | 0.57 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 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: 177012 ave 177012 max 177012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177012 Ave neighs/atom = 193.667 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -3544.3518 0 -3544.3518 88701.678 8426.8373 1120 0 -3621.8965 0 -3621.8965 5324.1113 9934.5583 Loop time of 5.43743 on 1 procs for 1000 steps with 914 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3544.35180197 -3621.89039881 -3621.89648085 Force two-norm initial, final = 573.341 10.0693 Force max component initial, final = 471.409 7.75716 Final line search alpha, max atom move = 0.000184697 0.00143273 Iterations, force evaluations = 1000 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2072 | 5.2072 | 5.2072 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05476 | 0.05476 | 0.05476 | 0.0 | 1.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1755 | | | 3.23 Nlocal: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231 ave 8231 max 8231 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: 176848 ave 176848 max 176848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176848 Ave neighs/atom = 193.488 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3621.8965 0 -3621.8965 5324.1113 Loop time of 9.53674e-07 on 1 procs for 0 steps with 914 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: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 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: 148164 ave 148164 max 148164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148164 Ave neighs/atom = 162.105 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) = 5.144 | 5.144 | 5.144 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 -3621.8965 -3621.8965 25.497653 100.89087 3.8618596 5324.1113 5324.1113 -276.23482 17707.423 -1458.8543 2.2760482 958.01046 Loop time of 1.90735e-06 on 1 procs for 0 steps with 914 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: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148164 ave 148164 max 148164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148164 Ave neighs/atom = 162.105 Neighbor list builds = 0 Dangerous builds = 0 914 -3621.89648084945 eV 2.27604818531338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06