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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -41.3062 0) to (20.6511 41.3062 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76563 4.76563 4.05001 Created 210 atoms create_atoms CPU = 0.000195026 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76563 4.76563 4.05001 Created 210 atoms create_atoms CPU = 6.98566e-05 secs 210 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 6 22 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 412 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 6 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1384.7458 0 -1384.7458 4548.5345 17 0 -1390.9856 0 -1390.9856 -2394.7038 Loop time of 0.0379331 on 1 procs for 17 steps with 412 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1384.74576198 -1390.98447511 -1390.98563187 Force two-norm initial, final = 12.99 0.0655479 Force max component initial, final = 4.40088 0.0108436 Final line search alpha, max atom move = 1 0.0108436 Iterations, force evaluations = 17 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036881 | 0.036881 | 0.036881 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004077 | | | 1.07 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 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: 53880 ave 53880 max 53880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53880 Ave neighs/atom = 130.777 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -1390.9856 0 -1390.9856 -2394.7038 6909.4628 20 0 -1391.0005 0 -1391.0005 -394.81441 6891.361 Loop time of 0.00635195 on 1 procs for 3 steps with 412 atoms 157.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1390.98563187 -1390.99926271 -1391.00046819 Force two-norm initial, final = 13.5117 0.133376 Force max component initial, final = 11.2278 0.100908 Final line search alpha, max atom move = 0.000664533 6.70568e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0059559 | 0.0059559 | 0.0059559 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002952 | | | 4.65 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 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: 46984 ave 46984 max 46984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46984 Ave neighs/atom = 114.039 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 6 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1391.0005 0 -1391.0005 -394.81441 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 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: 48816 ave 48816 max 48816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48816 Ave neighs/atom = 118.485 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) = 4.594 | 4.594 | 4.594 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 -1391.0005 -1391.0005 20.596503 82.612425 4.0501038 -394.81441 -394.81441 -7.9585937 -1199.9454 23.460746 2.6331624 249.14716 Loop time of 1.19209e-06 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24408 ave 24408 max 24408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48816 ave 48816 max 48816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48816 Ave neighs/atom = 118.485 Neighbor list builds = 0 Dangerous builds = 0 412 -1391.00046819407 eV 2.63316241006729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00