LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -58.9936 0) to (29.495 58.9936 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99146 4.99146 3.6584 Created 522 atoms create_atoms CPU = 0.000200987 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99146 4.99146 3.6584 Created 522 atoms create_atoms CPU = 0.000109911 secs 522 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 1 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1039 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.448 | 5.448 | 5.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3985.4016 0 -3985.4016 16721.381 207 0 -4037.3025 0 -4037.3025 -2308.9209 Loop time of 1.9574 on 1 procs for 207 steps with 1039 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3985.40156391 -4037.29850426 -4037.30250208 Force two-norm initial, final = 48.2905 0.211127 Force max component initial, final = 12.658 0.0587514 Final line search alpha, max atom move = 1 0.0587514 Iterations, force evaluations = 207 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9086 | 1.9086 | 1.9086 | 0.0 | 97.51 Neigh | 0.015346 | 0.015346 | 0.015346 | 0.0 | 0.78 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009977 | | | 0.51 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10307 ave 10307 max 10307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213330 ave 213330 max 213330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213330 Ave neighs/atom = 205.322 Neighbor list builds = 3 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.449 | 5.449 | 5.449 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -4037.3025 0 -4037.3025 -2308.9209 12731.364 238 0 -4041.9349 0 -4041.9349 -10835.101 12840.137 Loop time of 0.135381 on 1 procs for 31 steps with 1039 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4037.30250208 -4041.93458802 -4041.93490546 Force two-norm initial, final = 260.905 2.20383 Force max component initial, final = 242.954 1.11137 Final line search alpha, max atom move = 0.00077488 0.000861181 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12926 | 0.12926 | 0.12926 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004537 | | | 3.35 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10307 ave 10307 max 10307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214632 ave 214632 max 214632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214632 Ave neighs/atom = 206.576 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.587 | 5.587 | 5.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4041.9349 0 -4041.9349 -10835.101 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1039 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 | | 2.146e-06 | | |100.00 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10391 ave 10391 max 10391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214920 ave 214920 max 214920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214920 Ave neighs/atom = 206.853 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) = 5.587 | 5.587 | 5.587 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 -4041.9349 -4041.9349 28.93175 117.98727 3.7614891 -10835.101 -10835.101 136.02766 -32767.133 125.80138 2.2540119 502.17875 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1039 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: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10391 ave 10391 max 10391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107460 ave 107460 max 107460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214920 ave 214920 max 214920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214920 Ave neighs/atom = 206.853 Neighbor list builds = 0 Dangerous builds = 0 1039 -4041.93490546427 eV 2.25401194594484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02