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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -42.1498 0) to (51.6184 42.1498 8.7251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89925 5.4188 5.81673 Created 1685 atoms create_atoms CPU = 0.000518084 secs 1685 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89925 5.4188 5.81673 Created 1685 atoms create_atoms CPU = 0.000459909 secs 1685 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 15 24 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3312 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.528 | 6.528 | 6.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14324.504 0 -14324.504 15369.174 79 0 -14515.554 0 -14515.554 -6130.5302 Loop time of 1.34099 on 1 procs for 79 steps with 3312 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 = -14324.503559 -14515.5409645 -14515.5537624 Force two-norm initial, final = 148.303 0.494714 Force max component initial, final = 22.2654 0.0732835 Final line search alpha, max atom move = 1 0.0732835 Iterations, force evaluations = 79 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3119 | 1.3119 | 1.3119 | 0.0 | 97.83 Neigh | 0.010315 | 0.010315 | 0.010315 | 0.0 | 0.77 Comm | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00986 | | | 0.74 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9554 ave 9554 max 9554 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: 457008 ave 457008 max 457008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457008 Ave neighs/atom = 137.986 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.532 | 6.532 | 6.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -14515.554 0 -14515.554 -6130.5302 37966.496 82 0 -14515.743 0 -14515.743 -2616.5986 37873.007 Loop time of 0.0449171 on 1 procs for 3 steps with 3312 atoms 111.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14515.5537624 -14515.7291239 -14515.7433047 Force two-norm initial, final = 151.589 0.974789 Force max component initial, final = 144.926 0.594308 Final line search alpha, max atom move = 3.8324e-05 2.27763e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043473 | 0.043473 | 0.043473 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001172 | | | 2.61 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 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: 457918 ave 457918 max 457918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457918 Ave neighs/atom = 138.26 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.67 | 6.67 | 6.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14515.743 0 -14515.743 -2616.5986 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 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: 458134 ave 458134 max 458134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458134 Ave neighs/atom = 138.325 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) = 6.67 | 6.67 | 6.67 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 -14515.743 -14515.743 51.628448 84.299609 8.7019215 -2616.5986 -2616.5986 -25.146442 -7804.2377 -20.411797 2.3781008 1692.8365 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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 | | 1.907e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229067 ave 229067 max 229067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458134 ave 458134 max 458134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458134 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 3312 -14515.7433046886 eV 2.37810076016014 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01