LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -49.6062 0) to (20.2505 49.6062 7.01497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86011 4.29895 4.67665 Created 601 atoms create_atoms CPU = 0.000916958 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86011 4.29895 4.67665 Created 601 atoms create_atoms CPU = 0.000735044 secs 601 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 17 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1198 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.565 | 7.565 | 7.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4846.2577 0 -4846.2577 27532.767 144 0 -4981.3064 0 -4981.3064 2562.3227 Loop time of 9.42741 on 1 procs for 144 steps with 1198 atoms 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4846.25770533 -4981.30170262 -4981.30643254 Force two-norm initial, final = 147.122 0.310676 Force max component initial, final = 40.9956 0.0609268 Final line search alpha, max atom move = 1 0.0609268 Iterations, force evaluations = 144 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.284 | 9.284 | 9.284 | 0.0 | 98.48 Neigh | 0.087721 | 0.087721 | 0.087721 | 0.0 | 0.93 Comm | 0.030427 | 0.030427 | 0.030427 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0253 | | | 0.27 Nlocal: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13144 ave 13144 max 13144 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: 725962 ave 725962 max 725962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725962 Ave neighs/atom = 605.978 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 -4981.3064 0 -4981.3064 2562.3227 14093.746 147 0 -4981.349 0 -4981.349 347.18895 14111.992 Loop time of 0.282323 on 1 procs for 3 steps with 1198 atoms 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4981.30643254 -4981.34879122 -4981.34902376 Force two-norm initial, final = 51.9177 0.336265 Force max component initial, final = 51.9105 0.0643917 Final line search alpha, max atom move = 0.000257504 1.65811e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28005 | 0.28005 | 0.28005 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001651 | | | 0.58 Nlocal: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13221 ave 13221 max 13221 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: 726156 ave 726156 max 726156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726156 Ave neighs/atom = 606.14 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.707 | 7.707 | 7.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4981.349 0 -4981.349 347.18895 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1198 atoms 209.7% 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: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13232 ave 13232 max 13232 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: 725916 ave 725916 max 725916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725916 Ave neighs/atom = 605.94 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) = 7.707 | 7.707 | 7.707 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 -4981.349 -4981.349 20.283691 99.21235 7.0125441 347.18895 347.18895 -3.6592961 1042.8833 2.3428198 2.3064116 1022.8243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1198 atoms 314.6% 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: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13232 ave 13232 max 13232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362958 ave 362958 max 362958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 725916 ave 725916 max 725916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725916 Ave neighs/atom = 605.94 Neighbor list builds = 0 Dangerous builds = 0 1198 -4981.34902376074 eV 2.3064115500621 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10