LAMMPS (24 Dec 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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -42.756941 0.0000000) to (52.361919 42.756941 8.8507797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9842193 5.4968564 5.9005198 Created 1687 atoms create_atoms CPU = 0.001 seconds 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9842193 5.4968564 5.9005198 Created 1687 atoms create_atoms CPU = 0.001 seconds 1687 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 62 atoms, new total = 3312 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.005 | 7.005 | 7.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11586.478 0 -11586.478 3160.4654 60 0 -11672.359 0 -11672.359 -12263.87 Loop time of 10.3556 on 1 procs for 60 steps with 3312 atoms 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11586.4781364429 -11672.3516550885 -11672.3591424468 Force two-norm initial, final = 71.066315 0.23089384 Force max component initial, final = 11.381179 0.055717710 Final line search alpha, max atom move = 0.90334324 0.050332217 Iterations, force evaluations = 60 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 99.67 Neigh | 0.016784 | 0.016784 | 0.016784 | 0.0 | 0.16 Comm | 0.0071482 | 0.0071482 | 0.0071482 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009801 | | | 0.09 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10961.0 ave 10961 max 10961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580802.0 ave 580802 max 580802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580802 Ave neighs/atom = 175.36292 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -11672.359 0 -11672.359 -12263.87 39630.879 65 0 -11673.222 0 -11673.222 -3267.9394 39372.33 Loop time of 0.736412 on 1 procs for 5 steps with 3312 atoms 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11672.3591424467 -11673.2132339739 -11673.2219686252 Force two-norm initial, final = 357.72003 8.5109520 Force max component initial, final = 294.42600 7.7473222 Final line search alpha, max atom move = 4.1123404e-05 0.00031859626 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73394 | 0.73394 | 0.73394 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004628 | 0.0004628 | 0.0004628 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002009 | | | 0.27 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11235.0 ave 11235 max 11235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580848.0 ave 580848 max 580848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580848 Ave neighs/atom = 175.37681 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.146 | 7.146 | 7.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11673.222 0 -11673.222 -3267.9394 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3312 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11235.0 ave 11235 max 11235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582078.0 ave 582078 max 582078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582078 Ave neighs/atom = 175.74819 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) = 7.146 | 7.146 | 7.146 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 -11673.222 -11673.222 52.26026 85.513882 8.8101426 -3267.9394 -3267.9394 314.64937 -10260.564 142.09624 2.362485 1615.9886 Loop time of 2.40002e-06 on 1 procs for 0 steps with 3312 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11235.0 ave 11235 max 11235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291039.0 ave 291039 max 291039 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582078.0 ave 582078 max 582078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582078 Ave neighs/atom = 175.74819 Neighbor list builds = 0 Dangerous builds = 0 3312 -11673.2219686252 eV 2.36248501038607 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11