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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -37.8766 0) to (46.3848 37.8766 8.84523) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90352 5.5088 5.89682 Created 1324 atoms create_atoms CPU = 0.00106502 secs 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90352 5.5088 5.89682 Created 1324 atoms create_atoms CPU = 0.000921965 secs 1324 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2604 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 8.557 | 8.557 | 8.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10592.418 0 -10592.418 6321.0945 73 0 -10748.7 0 -10748.7 -15424.737 Loop time of 4.05894 on 1 procs for 73 steps with 2604 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10592.4177737 -10748.6897025 -10748.7004099 Force two-norm initial, final = 89.5075 0.427582 Force max component initial, final = 13.5299 0.0365502 Final line search alpha, max atom move = 1 0.0365502 Iterations, force evaluations = 73 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9176 | 3.9176 | 3.9176 | 0.0 | 96.52 Neigh | 0.11153 | 0.11153 | 0.11153 | 0.0 | 2.75 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0117 | | | 0.29 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13312 ave 13312 max 13312 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: 984440 ave 984440 max 984440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984440 Ave neighs/atom = 378.049 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.942 | 8.942 | 8.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -10748.7 0 -10748.7 -15424.737 31080.37 81 0 -10750.385 0 -10750.385 -4547.914 30875.849 Loop time of 0.327363 on 1 procs for 8 steps with 2604 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10748.7004099 -10750.3816892 -10750.3854321 Force two-norm initial, final = 473.658 2.42908 Force max component initial, final = 469.404 2.02714 Final line search alpha, max atom move = 5.72123e-05 0.000115977 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32181 | 0.32181 | 0.32181 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004338 | | | 1.33 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13309 ave 13309 max 13309 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: 984534 ave 984534 max 984534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984534 Ave neighs/atom = 378.085 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 9.08 | 9.08 | 9.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10750.385 0 -10750.385 -4547.914 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2604 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13325 ave 13325 max 13325 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: 986814 ave 986814 max 986814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986814 Ave neighs/atom = 378.961 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) = 9.08 | 9.08 | 9.08 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 -10750.385 -10750.385 46.051969 75.753265 8.8505314 -4547.914 -4547.914 -104.43526 -13481.808 -57.498415 2.3718485 2199.793 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2604 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 | | 1.907e-06 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13325 ave 13325 max 13325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 493407 ave 493407 max 493407 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 986814 ave 986814 max 986814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986814 Ave neighs/atom = 378.961 Neighbor list builds = 0 Dangerous builds = 0 2604 -10750.3854321055 eV 2.37184849463466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04