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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -47.874829 0.0000000) to (29.315016 47.874829 8.8388099) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3300029 5.4399115 5.8925399 Created 1072 atoms create_atoms CPU = 0.001 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3300029 5.4399115 5.8925399 Created 1072 atoms create_atoms CPU = 0.000 seconds 1072 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 ghost atom cutoff = 6 binsize = 3, bins = 10 32 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 33 atoms, new total = 2111 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 ghost atom cutoff = 6 binsize = 3, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8958.0227 0 -8958.0227 2880.0484 19 0 -8970.6565 0 -8970.6565 927.9522 Loop time of 1.25158 on 1 procs for 19 steps with 2111 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8958.02268460976 -8970.64807415146 -8970.65645060734 Force two-norm initial, final = 17.032577 0.24725912 Force max component initial, final = 3.1987810 0.027023595 Final line search alpha, max atom move = 1.0000000 0.027023595 Iterations, force evaluations = 19 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2486 | 1.2486 | 1.2486 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014125 | 0.0014125 | 0.0014125 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001554 | | | 0.12 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6019.00 ave 6019 max 6019 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: 164124.0 ave 164124 max 164124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164124 Ave neighs/atom = 77.747039 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -8970.6565 0 -8970.6565 927.9522 24809.68 20 0 -8970.6629 0 -8970.6629 1856.2101 24795.991 Loop time of 0.110554 on 1 procs for 1 steps with 2111 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8970.65645060733 -8970.65645060733 -8970.66293507339 Force two-norm initial, final = 21.460144 10.802297 Force max component initial, final = 21.387005 10.765537 Final line search alpha, max atom move = 4.6757365e-05 0.00050336815 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11005 | 0.11005 | 0.11005 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000399 | | | 0.36 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971.00 ave 5971 max 5971 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: 163782.0 ave 163782 max 163782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163782 Ave neighs/atom = 77.585031 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 ghost atom cutoff = 6 binsize = 3, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.242 | 5.242 | 5.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8970.6629 0 -8970.6629 1856.2101 Loop time of 2.19999e-06 on 1 procs for 0 steps with 2111 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970.00 ave 5970 max 5970 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: 163782.0 ave 163782 max 163782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163782 Ave neighs/atom = 77.585031 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) = 5.242 | 5.242 | 5.242 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 -8970.6629 -8970.6629 29.297398 95.749658 8.8392453 1856.2101 1856.2101 55.195413 4817.7926 695.64231 2.3713133 493.41913 Loop time of 2.4e-06 on 1 procs for 0 steps with 2111 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970.00 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81891.0 ave 81891 max 81891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163782.0 ave 163782 max 163782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163782 Ave neighs/atom = 77.585031 Neighbor list builds = 0 Dangerous builds = 0 2111 -8970.66293507339 eV 2.37131331479398 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01