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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -81.0244 0) to (46.7771 81.0244 6.99909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28349 6.44938 6.99909 Created 1610 atoms create_atoms CPU = 0.000642061 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28349 6.44938 6.99909 Created 1610 atoms create_atoms CPU = 0.000557899 secs 1610 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12419.411 0 -12419.411 497.70042 25 0 -12443.016 0 -12443.016 -2158.6919 Loop time of 0.83716 on 1 procs for 25 steps with 3192 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12419.4111232 -12443.0066275 -12443.0156969 Force two-norm initial, final = 24.851 0.247705 Force max component initial, final = 4.48767 0.041403 Final line search alpha, max atom move = 1 0.041403 Iterations, force evaluations = 25 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81487 | 0.81487 | 0.81487 | 0.0 | 97.34 Neigh | 0.014137 | 0.014137 | 0.014137 | 0.0 | 1.69 Comm | 0.0047901 | 0.0047901 | 0.0047901 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003368 | | | 0.40 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15538 ave 15538 max 15538 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: 786528 ave 786528 max 786528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786528 Ave neighs/atom = 246.406 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -12443.016 0 -12443.016 -2158.6919 53054.296 27 0 -12443.098 0 -12443.098 -298.60406 52933.018 Loop time of 0.0897548 on 1 procs for 2 steps with 3192 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12443.0156969 -12443.0920221 -12443.0981732 Force two-norm initial, final = 99.8939 6.24478 Force max component initial, final = 82.1134 5.8477 Final line search alpha, max atom move = 4.02951e-05 0.000235633 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088166 | 0.088166 | 0.088166 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001217 | | | 1.36 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15538 ave 15538 max 15538 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: 786916 ave 786916 max 786916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786916 Ave neighs/atom = 246.528 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.65 | 11.65 | 11.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12443.098 0 -12443.098 -298.60406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15538 ave 15538 max 15538 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: 787064 ave 787064 max 787064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787064 Ave neighs/atom = 246.574 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) = 11.65 | 11.65 | 11.65 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 -12443.098 -12443.098 46.73737 162.04873 6.9890275 -298.60406 -298.60406 176.84771 -1006.862 -65.797929 2.5738431 1386.2957 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 393532 ave 393532 max 393532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787064 ave 787064 max 787064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787064 Ave neighs/atom = 246.574 Neighbor list builds = 0 Dangerous builds = 0 3192 -12443.0981731722 eV 2.5738430929668 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01