LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -54.4912 0) to (54.4872 54.4912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 725 atoms create_atoms CPU = 0.000344038 secs 725 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 725 atoms create_atoms CPU = 0.000225067 secs 725 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 26 atoms, new total = 1424 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4742.5122 0 -4742.5122 2615.8075 335 0 -4770.6364 0 -4770.6364 -7903.9512 Loop time of 9.6624 on 1 procs for 335 steps with 1424 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 = -4742.51216091 -4770.63642496 -4770.63642496 Force two-norm initial, final = 29.234 1.06213e-05 Force max component initial, final = 6.12225 1.91494e-06 Final line search alpha, max atom move = 1 1.91494e-06 Iterations, force evaluations = 335 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6062 | 9.6062 | 9.6062 | 0.0 | 99.42 Neigh | 0.004297 | 0.004297 | 0.004297 | 0.0 | 0.04 Comm | 0.030585 | 0.030585 | 0.030585 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02133 | | | 0.22 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7604 ave 7604 max 7604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56258 ave 56258 max 56258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112516 ave 112516 max 112516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112516 Ave neighs/atom = 79.014 Neighbor list builds = 1 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 : 335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 335 0 -4770.6364 0 -4770.6364 -7903.9512 24049.473 1335 0 -4770.9274 0 -4770.9274 -3206.9123 23894.53 Loop time of 31.1533 on 1 procs for 1000 steps with 1424 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4770.63642496 -4770.92736097 -4770.92736099 Force two-norm initial, final = 114.138 0.0121335 Force max component initial, final = 93.6027 0.0117081 Final line search alpha, max atom move = 0.486264 0.00569324 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.767 | 30.767 | 30.767 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083312 | 0.083312 | 0.083312 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3026 | | | 0.97 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56256 ave 56256 max 56256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112512 ave 112512 max 112512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112512 Ave neighs/atom = 79.0112 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.15 | 12.15 | 12.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4770.9274 0 -4770.9274 -3206.9123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57422 ave 57422 max 57422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114844 ave 114844 max 114844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114844 Ave neighs/atom = 80.6489 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.15 | 12.15 | 12.15 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 -4770.9274 -4770.9274 54.436911 108.98242 4.0276206 -3206.9123 -3206.9123 -0.12920966 -9619.8271 -0.78071646 2.6109026 237.79457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57422 ave 57422 max 57422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114844 ave 114844 max 114844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114844 Ave neighs/atom = 80.6489 Neighbor list builds = 0 Dangerous builds = 0 1424 -4770.92736098507 eV 2.61090260389987 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40