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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -45.6217 0) to (19.753 45.6217 6.98376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58435 5.70221 6.98376 Created 396 atoms create_atoms CPU = 0.000272036 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.58435 5.70221 6.98376 Created 396 atoms create_atoms CPU = 0.000144958 secs 396 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 6 24 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 766 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2495.65 0 -2495.65 19854.909 124 0 -2566.1145 0 -2566.1145 2685.9697 Loop time of 0.440602 on 1 procs for 124 steps with 766 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 = -2495.65002801 -2566.11203309 -2566.11445765 Force two-norm initial, final = 55.6733 0.132142 Force max component initial, final = 9.25397 0.0347926 Final line search alpha, max atom move = 1 0.0347926 Iterations, force evaluations = 124 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41296 | 0.41296 | 0.41296 | 0.0 | 93.73 Neigh | 0.016087 | 0.016087 | 0.016087 | 0.0 | 3.65 Comm | 0.0067441 | 0.0067441 | 0.0067441 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004811 | | | 1.09 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 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: 100306 ave 100306 max 100306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100306 Ave neighs/atom = 130.948 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -2566.1145 0 -2566.1145 2685.9697 12587.077 126 0 -2566.1172 0 -2566.1172 1977.6634 12598.023 Loop time of 0.0111129 on 1 procs for 2 steps with 766 atoms 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2566.11445765 -2566.11719252 -2566.1171991 Force two-norm initial, final = 8.92341 0.169184 Force max component initial, final = 6.44081 0.0894874 Final line search alpha, max atom move = 0.00829448 0.000742251 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010562 | 0.010562 | 0.010562 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004206 | | | 3.78 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 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: 100332 ave 100332 max 100332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100332 Ave neighs/atom = 130.982 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2566.1172 0 -2566.1172 1977.6634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4387 ave 4387 max 4387 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: 100324 ave 100324 max 100324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100324 Ave neighs/atom = 130.971 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) = 5.106 | 5.106 | 5.106 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 -2566.1172 -2566.1172 19.762487 91.24347 6.9864894 1977.6634 1977.6634 -11.386158 5937.1973 7.1791013 2.6134667 624.30873 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50162 ave 50162 max 50162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100324 ave 100324 max 100324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100324 Ave neighs/atom = 130.971 Neighbor list builds = 0 Dangerous builds = 0 766 -2566.11719909904 eV 2.61346668664052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00