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 -67.4095 0) to (67.4054 67.4095 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59684 5.59684 4.05 Created 1109 atoms create_atoms CPU = 0.000433922 secs 1109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59684 5.59684 4.05 Created 1109 atoms create_atoms CPU = 0.00030899 secs 1109 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 = 20 39 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 = 2192 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 = 20 39 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) = 14.74 | 14.74 | 14.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7306.3623 0 -7306.3623 3361.3162 426 0 -7343.0195 0 -7343.0195 -3707.8887 Loop time of 18.8421 on 1 procs for 426 steps with 2192 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 = -7306.36229962 -7343.0195053 -7343.0195053 Force two-norm initial, final = 44.237 1.97319e-05 Force max component initial, final = 8.94744 4.10989e-06 Final line search alpha, max atom move = 1 4.10989e-06 Iterations, force evaluations = 426 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 99.48 Neigh | 0.004447 | 0.004447 | 0.004447 | 0.0 | 0.02 Comm | 0.05488 | 0.05488 | 0.05488 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03917 | | | 0.21 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10811 ave 10811 max 10811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86290 ave 86290 max 86290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172580 ave 172580 max 172580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172580 Ave neighs/atom = 78.7318 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 : 426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.77 | 14.77 | 14.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 426 0 -7343.0195 0 -7343.0195 -3707.8887 36804.47 1426 0 -7343.1556 0 -7343.1556 -975.48056 36670.887 Loop time of 44.5107 on 1 procs for 1000 steps with 2192 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 = -7343.0195053 -7343.15559018 -7343.15559022 Force two-norm initial, final = 101.618 0.035193 Force max component initial, final = 78.5822 0.0221797 Final line search alpha, max atom move = 0.0398744 0.000884402 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.985 | 43.985 | 43.985 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4156 | | | 0.93 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10061 ave 10061 max 10061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85965 ave 85965 max 85965 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171930 ave 171930 max 171930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171930 Ave neighs/atom = 78.4352 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 = 20 39 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) = 13.64 | 13.64 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7343.1556 0 -7343.1556 -975.48056 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10236 ave 10236 max 10236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86535 ave 86535 max 86535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173070 ave 173070 max 173070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173070 Ave neighs/atom = 78.9553 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) = 13.64 | 13.64 | 13.64 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 -7343.1556 -7343.1556 67.338664 134.81893 4.0392993 -975.48056 -975.48056 0.41353216 -2927.8217 0.9664874 2.4876475 967.24029 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10236 ave 10236 max 10236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86535 ave 86535 max 86535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173070 ave 173070 max 173070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173070 Ave neighs/atom = 78.9553 Neighbor list builds = 0 Dangerous builds = 0 2192 -7343.15559022442 eV 2.48764754298538 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03