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 = 4.047 4.047 4.047 Created orthogonal box = (0 -76.3627 0) to (38.1793 76.3627 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57675 5.57675 4.047 Created 714 atoms create_atoms CPU = 0.000374079 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57675 5.57675 4.047 Created 714 atoms create_atoms CPU = 0.000221968 secs 714 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 44 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 16 atoms, new total = 1412 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 44 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) = 13.42 | 13.42 | 13.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4709.4958 0 -4709.4958 1841.5111 384 0 -4731.5235 0 -4731.5235 -2885.3973 Loop time of 17.0536 on 1 procs for 384 steps with 1412 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 = -4709.49578606 -4731.52348303 -4731.52348303 Force two-norm initial, final = 25.4644 1.82551e-05 Force max component initial, final = 5.76716 4.896e-06 Final line search alpha, max atom move = 1 4.896e-06 Iterations, force evaluations = 384 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.991 | 16.991 | 16.991 | 0.0 | 99.63 Neigh | 0.0030901 | 0.0030901 | 0.0030901 | 0.0 | 0.02 Comm | 0.035957 | 0.035957 | 0.035957 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0239 | | | 0.14 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60328 ave 60328 max 60328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120656 ave 120656 max 120656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120656 Ave neighs/atom = 85.4504 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 : 384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.42 | 13.42 | 13.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 384 0 -4731.5235 0 -4731.5235 -2885.3973 23597.853 1384 0 -4731.6004 0 -4731.6004 -217.42675 23516.515 Loop time of 46.3433 on 1 procs for 1000 steps with 1412 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 = -4731.52348303 -4731.60040894 -4731.60040894 Force two-norm initial, final = 62.251 0.00901786 Force max component initial, final = 46.7881 0.00677337 Final line search alpha, max atom move = 1 0.00677337 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.943 | 45.943 | 45.943 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087935 | 0.087935 | 0.087935 | 0.0 | 0.19 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3122 | | | 0.67 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60364 ave 60364 max 60364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120728 ave 120728 max 120728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120728 Ave neighs/atom = 85.5014 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 44 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) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4731.6004 0 -4731.6004 -217.42675 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285 ave 8285 max 8285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60384 ave 60384 max 60384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120768 ave 120768 max 120768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120768 Ave neighs/atom = 85.5297 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) = 12.3 | 12.3 | 12.3 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 -4731.6004 -4731.6004 38.125911 152.72536 4.0386998 -217.42675 -217.42675 -0.35758834 -651.46214 -0.46052221 2.4315226 743.51953 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285 ave 8285 max 8285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60384 ave 60384 max 60384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120768 ave 120768 max 120768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120768 Ave neighs/atom = 85.5297 Neighbor list builds = 0 Dangerous builds = 0 1412 -4731.60040893851 eV 2.43152263895087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03