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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -59.4451 0) to (12.1334 59.4451 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51519 5.40376 5.97408 Created 530 atoms create_atoms CPU = 0.00037694 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51519 5.40376 5.97408 Created 530 atoms create_atoms CPU = 0.000313997 secs 530 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 33 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1046 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4157.486 0 -4157.486 -603.84962 411 0 -4202.5545 0 -4202.5545 -45450.723 Loop time of 2.55328 on 1 procs for 411 steps with 1046 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 = -4157.48598146 -4202.55103547 -4202.55452411 Force two-norm initial, final = 21.2595 0.165485 Force max component initial, final = 8.42564 0.0216494 Final line search alpha, max atom move = 1 0.0216494 Iterations, force evaluations = 411 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4841 | 2.4841 | 2.4841 | 0.0 | 97.29 Neigh | 0.023493 | 0.023493 | 0.023493 | 0.0 | 0.92 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01876 | | | 0.73 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5754 ave 5754 max 5754 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: 142544 ave 142544 max 142544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142544 Ave neighs/atom = 136.275 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 : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 411 0 -4202.5545 0 -4202.5545 -45450.723 12926.82 457 0 -4213.0409 0 -4213.0409 -21371.275 12668.433 Loop time of 0.19391 on 1 procs for 46 steps with 1046 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4202.55452411 -4213.03696035 -4213.04087606 Force two-norm initial, final = 476.907 5.09601 Force max component initial, final = 475.611 2.91363 Final line search alpha, max atom move = 0.000126643 0.00036899 Iterations, force evaluations = 46 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18513 | 0.18513 | 0.18513 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007008 | | | 3.61 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5767 ave 5767 max 5767 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: 141820 ave 141820 max 141820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141820 Ave neighs/atom = 135.583 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.174 | 5.174 | 5.174 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4213.0409 0 -4213.0409 -21371.275 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1046 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: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 146336 ave 146336 max 146336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146336 Ave neighs/atom = 139.901 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) = 5.174 | 5.174 | 5.174 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 -4213.0409 -4213.0409 11.64593 118.8901 9.1496188 -21371.275 -21371.275 -353.68121 -63428.518 -331.62458 2.3165109 1811.9529 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1046 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: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73168 ave 73168 max 73168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146336 ave 146336 max 146336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146336 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 1046 -4213.04087605781 eV 2.31651092246073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02