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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -63.8565 0) to (36.8655 63.8565 6.26129) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67161 5.73039 6.26129 Created 1249 atoms create_atoms CPU = 0.000798225 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67161 5.73039 6.26129 Created 1249 atoms create_atoms CPU = 0.000656843 secs 1249 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 34 2 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2478 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.517 | 6.517 | 6.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8711.6121 0 -8711.6121 2853.2356 62 0 -8750.0606 0 -8750.0606 -1677.0239 Loop time of 0.952472 on 1 procs for 62 steps with 2478 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8711.61205657 -8750.05212324 -8750.06057196 Force two-norm initial, final = 46.0672 0.289415 Force max component initial, final = 7.949 0.0952143 Final line search alpha, max atom move = 1 0.0952143 Iterations, force evaluations = 62 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90262 | 0.90262 | 0.90262 | 0.0 | 94.77 Neigh | 0.03556 | 0.03556 | 0.03556 | 0.0 | 3.73 Comm | 0.008261 | 0.008261 | 0.008261 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006031 | | | 0.63 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10567 ave 10567 max 10567 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: 427364 ave 427364 max 427364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427364 Ave neighs/atom = 172.463 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.517 | 6.517 | 6.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -8750.0606 0 -8750.0606 -1677.0239 29479.446 64 0 -8750.0863 0 -8750.0863 -432.26454 29452.771 Loop time of 0.0406439 on 1 procs for 2 steps with 2478 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8750.06057196 -8750.08402777 -8750.08625734 Force two-norm initial, final = 46.4883 0.317957 Force max component initial, final = 45.5305 0.119763 Final line search alpha, max atom move = 8.0653e-05 9.65925e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039384 | 0.039384 | 0.039384 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009606 | | | 2.36 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10564 ave 10564 max 10564 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: 427768 ave 427768 max 427768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427768 Ave neighs/atom = 172.626 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.655 | 6.655 | 6.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8750.0863 0 -8750.0863 -432.26454 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2478 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 | | 1.192e-06 | | |100.00 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10564 ave 10564 max 10564 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: 427892 ave 427892 max 427892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427892 Ave neighs/atom = 172.676 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) = 6.655 | 6.655 | 6.655 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 -8750.0863 -8750.0863 36.873825 127.71304 6.2542137 -432.26454 -432.26454 -6.516365 -1291.7942 1.5169303 2.3255054 1011.599 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10564 ave 10564 max 10564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213946 ave 213946 max 213946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427892 ave 427892 max 427892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427892 Ave neighs/atom = 172.676 Neighbor list builds = 0 Dangerous builds = 0 2478 -8750.0862573416 eV 2.32550542656365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01