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 -77.3219 0) to (77.3178 77.3219 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7194 5.7194 4.047 Created 1462 atoms create_atoms CPU = 0.000389814 secs 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7194 5.7194 4.047 Created 1462 atoms create_atoms CPU = 0.000256062 secs 1462 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 = 22 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 32 atoms, new total = 2892 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 = 22 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) = 26.02 | 26.02 | 26.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9654.0891 0 -9654.0891 739.22506 372 0 -9698.2306 0 -9698.2306 -5421.4255 Loop time of 28.5215 on 1 procs for 372 steps with 2892 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 = -9654.08914531 -9698.23059025 -9698.23059025 Force two-norm initial, final = 29.6975 3.29079e-05 Force max component initial, final = 5.17406 5.97363e-06 Final line search alpha, max atom move = 1 5.97363e-06 Iterations, force evaluations = 372 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.417 | 28.417 | 28.417 | 0.0 | 99.63 Neigh | 0.015633 | 0.015633 | 0.015633 | 0.0 | 0.05 Comm | 0.0514 | 0.0514 | 0.0514 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03718 | | | 0.13 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13948 ave 13948 max 13948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123360 ave 123360 max 123360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246720 ave 246720 max 246720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246720 Ave neighs/atom = 85.3112 Neighbor list builds = 2 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 26.02 | 26.02 | 26.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 372 0 -9698.2306 0 -9698.2306 -5421.4255 48388.823 1372 0 -9698.6129 0 -9698.6129 -1247.8828 48128.341 Loop time of 79.4707 on 1 procs for 1000 steps with 2892 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 = -9698.23059025 -9698.61286496 -9698.61286507 Force two-norm initial, final = 199.585 0.0605947 Force max component initial, final = 142.847 0.0465233 Final line search alpha, max atom move = 0.0825414 0.0038401 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.873 | 78.873 | 78.873 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4658 | | | 0.59 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13972 ave 13972 max 13972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123466 ave 123466 max 123466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246932 ave 246932 max 246932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246932 Ave neighs/atom = 85.3845 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 = 22 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) = 23.78 | 23.78 | 23.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9698.6129 0 -9698.6129 -1247.8828 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14074 ave 14074 max 14074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123578 ave 123578 max 123578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247156 ave 247156 max 247156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247156 Ave neighs/atom = 85.462 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) = 23.78 | 23.78 | 23.78 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 -9698.6129 -9698.6129 77.09732 154.64373 4.0367262 -1247.8828 -1247.8828 -0.68949687 -3741.4141 -1.5448132 2.472676 679.25771 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14074 ave 14074 max 14074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123578 ave 123578 max 123578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247156 ave 247156 max 247156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247156 Ave neighs/atom = 85.462 Neighbor list builds = 0 Dangerous builds = 0 2892 -9698.61286506561 eV 2.47267597110987 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:48