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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -55.458454 0.0000000) to (33.959072 55.458454 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4772697 5.3666064 5.7504087 Created 1492 atoms create_atoms CPU = 0.001 seconds 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4772697 5.3666064 5.7504087 Created 1492 atoms create_atoms CPU = 0.001 seconds 1492 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2962 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.496 | 6.496 | 6.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13057.785 0 -13057.785 8928.7946 26 0 -13144.649 0 -13144.649 -2335.2888 Loop time of 5.16717 on 1 procs for 26 steps with 2962 atoms 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13057.7848170514 -13144.6366734745 -13144.6490192136 Force two-norm initial, final = 91.159121 0.38038829 Force max component initial, final = 15.741768 0.052868907 Final line search alpha, max atom move = 0.57061236 0.030167651 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1512 | 5.1512 | 5.1512 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002676 | | | 0.05 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211.00 ave 9211 max 9211 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: 394464.0 ave 394464 max 394464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394464 Ave neighs/atom = 133.17488 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.496 | 6.496 | 6.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -13144.649 0 -13144.649 -2335.2888 32489.538 28 0 -13144.677 0 -13144.677 -1154.7291 32468.672 Loop time of 0.415774 on 1 procs for 2 steps with 2962 atoms 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13144.6490192136 -13144.6736837906 -13144.6774728333 Force two-norm initial, final = 55.993137 0.39361080 Force max component initial, final = 55.991839 0.059377324 Final line search alpha, max atom move = 4.9250197e-05 2.9243449e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41471 | 0.41471 | 0.41471 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002279 | 0.0002279 | 0.0002279 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008373 | | | 0.20 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211.00 ave 9211 max 9211 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: 396184.0 ave 396184 max 396184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396184 Ave neighs/atom = 133.75557 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.634 | 6.634 | 6.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13144.677 0 -13144.677 -1154.7291 Loop time of 2.1e-06 on 1 procs for 0 steps with 2962 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211.00 ave 9211 max 9211 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: 396242.0 ave 396242 max 396242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396242 Ave neighs/atom = 133.77515 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) = 6.634 | 6.634 | 6.634 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 -13144.677 -13144.677 33.971755 110.91691 8.6168551 -1154.7291 -1154.7291 -2.9310864 -3461.0628 -0.19334956 2.2468103 1133.7911 Loop time of 2.3e-06 on 1 procs for 0 steps with 2962 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211.00 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198121.0 ave 198121 max 198121 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396242.0 ave 396242 max 396242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396242 Ave neighs/atom = 133.77515 Neighbor list builds = 0 Dangerous builds = 0 2962 -13144.6774728333 eV 2.24681027048107 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06