LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -29.762744 0.0000000) to (7.0144710 29.762744 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6763140 4.9599800 4.0498067 Created 74 atoms create_atoms CPU = 0.000 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6763140 4.9599800 4.0498067 Created 74 atoms create_atoms CPU = 0.000 seconds 74 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 19 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 144 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.390 | 4.390 | 4.390 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -598.21908 0 -598.21908 39561.79 13 0 -613.58346 0 -613.58346 11715.99 Loop time of 0.109304 on 1 procs for 13 steps with 144 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 = -598.219084036205 -613.583150932867 -613.583457932104 Force two-norm initial, final = 52.546417 0.038672129 Force max component initial, final = 18.772980 0.010659582 Final line search alpha, max atom move = 1.0000000 0.010659582 Iterations, force evaluations = 13 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1089 | 0.1089 | 0.1089 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002648 | 0.0002648 | 0.0002648 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001364 | | | 0.12 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2089.00 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12720.0 ave 12720 max 12720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12720 Ave neighs/atom = 88.333333 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.390 | 4.390 | 4.390 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -613.58346 0 -613.58346 11715.99 1690.9555 16 0 -613.59291 0 -613.59291 6687.2086 1695.8599 Loop time of 0.0286797 on 1 procs for 3 steps with 144 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 = -613.583457932105 -613.592819664728 -613.592906020529 Force two-norm initial, final = 9.1963248 0.030220757 Force max component initial, final = 6.5027261 0.011652141 Final line search alpha, max atom move = 1.0000000 0.011652141 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028447 | 0.028447 | 0.028447 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.86e-05 | 5.86e-05 | 5.86e-05 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001738 | | | 0.61 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2089.00 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14304.0 ave 14304 max 14304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14304 Ave neighs/atom = 99.333333 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -613.59291 0 -613.59291 6687.2086 Loop time of 1.70001e-06 on 1 procs for 0 steps with 144 atoms 117.6% 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 | | 1.7e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2089.00 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14016.0 ave 14016 max 14016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14016 Ave neighs/atom = 97.333333 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) = 4.528 | 4.528 | 4.528 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 -613.59291 -613.59291 7.0246359 59.525487 4.0556754 6687.2086 6687.2086 -11.024402 20083.675 -11.024402 2.2568149 117.2419 Loop time of 2.00002e-06 on 1 procs for 0 steps with 144 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2089.00 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7008.00 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14016.0 ave 14016 max 14016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14016 Ave neighs/atom = 97.333333 Neighbor list builds = 0 Dangerous builds = 0 144 -613.592906020529 eV 2.25681490167223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00