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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -65.9294 0) to (65.9254 65.9294 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72182 5.72182 4.04976 Created 1062 atoms create_atoms CPU = 0.000456095 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72182 5.72182 4.04976 Created 1062 atoms create_atoms CPU = 0.000289202 secs 1062 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 31 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2092 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.043 | 6.043 | 6.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6910.605 0 -6910.605 -857.07198 163 0 -6934.7266 0 -6934.7266 -8758.781 Loop time of 2.68474 on 1 procs for 163 steps with 2092 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6910.60500841 -6934.72664689 -6934.72664689 Force two-norm initial, final = 17.0501 0.0275586 Force max component initial, final = 3.49921 0.00654192 Final line search alpha, max atom move = 1.52588e-05 9.98217e-08 Iterations, force evaluations = 163 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5973 | 2.5973 | 2.5973 | 0.0 | 96.74 Neigh | 0.049076 | 0.049076 | 0.049076 | 0.0 | 1.83 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01407 | | | 0.52 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12848 ave 12848 max 12848 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: 352724 ave 352724 max 352724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352724 Ave neighs/atom = 168.606 Neighbor list builds = 6 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 : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163 0 -6934.7266 0 -6934.7266 -8758.781 35203.962 184 0 -6935.5255 0 -6935.5255 -2080.8827 34889.201 Loop time of 0.556783 on 1 procs for 21 steps with 2092 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6934.72664689 -6935.52549084 -6935.52549084 Force two-norm initial, final = 217.102 1.17742 Force max component initial, final = 173.07 1.02928 Final line search alpha, max atom move = 5.48571e-09 5.64635e-09 Iterations, force evaluations = 21 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53692 | 0.53692 | 0.53692 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004585 | 0.004585 | 0.004585 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01528 | | | 2.74 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 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: 353588 ave 353588 max 353588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353588 Ave neighs/atom = 169.019 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.181 | 6.181 | 6.181 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6935.5255 0 -6935.5255 -2080.8827 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12848 ave 12848 max 12848 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: 354940 ave 354940 max 354940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354940 Ave neighs/atom = 169.665 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) = 6.181 | 6.181 | 6.181 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 -6935.5255 -6935.5255 65.957515 131.85885 4.0115985 -2080.8827 -2080.8827 26.162675 -6221.9896 -46.821114 2.6211079 183.11729 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12848 ave 12848 max 12848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177470 ave 177470 max 177470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354940 ave 354940 max 354940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354940 Ave neighs/atom = 169.665 Neighbor list builds = 0 Dangerous builds = 0 2092 -6935.52549084009 eV 2.62110791722206 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03