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 = 3.52 3.52 3.52 Created orthogonal box = (0 -43.5435 0) to (14.5133 43.5435 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26863 4.26863 3.52 Created 206 atoms create_atoms CPU = 0.000195026 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26863 4.26863 3.52 Created 206 atoms create_atoms CPU = 7.51019e-05 secs 206 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 26 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 404 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1773.204 0 -1773.204 11554.206 49 0 -1788.7996 0 -1788.7996 -4619.6861 Loop time of 0.0951672 on 1 procs for 49 steps with 404 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1773.20404088 -1788.79818545 -1788.79956955 Force two-norm initial, final = 51.4535 0.133315 Force max component initial, final = 17.8329 0.0251334 Final line search alpha, max atom move = 1 0.0251334 Iterations, force evaluations = 49 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090977 | 0.090977 | 0.090977 | 0.0 | 95.60 Neigh | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 1.47 Comm | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009511 | | | 1.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 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: 53152 ave 53152 max 53152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53152 Ave neighs/atom = 131.564 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1788.7996 0 -1788.7996 -4619.6861 4449.0083 51 0 -1788.8137 0 -1788.8137 -587.46313 4438.9146 Loop time of 0.00349689 on 1 procs for 2 steps with 404 atoms 286.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1788.79956955 -1788.81339618 -1788.81371828 Force two-norm initial, final = 17.5774 0.138099 Force max component initial, final = 12.8763 0.0231701 Final line search alpha, max atom move = 0.000507925 1.17687e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032349 | 0.0032349 | 0.0032349 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001962 | | | 5.61 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 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: 53200 ave 53200 max 53200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53200 Ave neighs/atom = 131.683 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1788.8137 0 -1788.8137 -587.46313 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 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: 53200 ave 53200 max 53200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53200 Ave neighs/atom = 131.683 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) = 4.602 | 4.602 | 4.602 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 -1788.8137 -1788.8137 14.49622 87.087027 3.5161595 -587.46313 -587.46313 -8.1561071 -1762.5871 8.3538543 2.3019265 182.39053 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26600 ave 26600 max 26600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53200 ave 53200 max 53200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53200 Ave neighs/atom = 131.683 Neighbor list builds = 0 Dangerous builds = 0 404 -1788.81371827717 eV 2.30192647805772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00