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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -42.777022 0.0000000) to (52.386511 42.777022 8.8549365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9870298 5.4994380 5.9032910 Created 1686 atoms create_atoms CPU = 0.001 seconds 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9870298 5.4994380 5.9032910 Created 1686 atoms create_atoms CPU = 0.001 seconds 1686 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 = 15 25 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 60 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 25 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) = 6.528 | 6.528 | 6.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11548.589 0 -11548.589 3096.7228 57 0 -11662.677 0 -11662.677 -14068.565 Loop time of 12.9835 on 1 procs for 57 steps with 3312 atoms 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11548.5885199862 -11662.6674498269 -11662.6766197893 Force two-norm initial, final = 44.887765 0.29498938 Force max component initial, final = 5.5217906 0.025047689 Final line search alpha, max atom move = 1.0000000 0.025047689 Iterations, force evaluations = 57 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.957 | 12.957 | 12.957 | 0.0 | 99.80 Neigh | 0.013815 | 0.013815 | 0.013815 | 0.0 | 0.11 Comm | 0.0058005 | 0.0058005 | 0.0058005 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006898 | | | 0.05 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262.00 ave 9262 max 9262 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: 434580.0 ave 434580 max 434580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434580 Ave neighs/atom = 131.21377 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.528 | 6.528 | 6.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -11662.677 0 -11662.677 -14068.565 39686.743 63 0 -11663.82 0 -11663.82 -3928.7754 39393.206 Loop time of 1.11252 on 1 procs for 6 steps with 3312 atoms 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11662.6766197894 -11663.8169068728 -11663.8199549383 Force two-norm initial, final = 416.42966 0.39720433 Force max component initial, final = 336.48256 0.062926846 Final line search alpha, max atom move = 7.2120268e-05 4.5383010e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004492 | 0.0004492 | 0.0004492 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002045 | | | 0.18 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9162.00 ave 9162 max 9162 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: 434590.0 ave 434590 max 434590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434590 Ave neighs/atom = 131.21679 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 = 15 25 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) = 6.666 | 6.666 | 6.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11663.82 0 -11663.82 -3928.7754 Loop time of 2.2e-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: 9290.00 ave 9290 max 9290 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: 435388.0 ave 435388 max 435388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435388 Ave neighs/atom = 131.45773 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) = 6.666 | 6.666 | 6.666 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 -11663.82 -11663.82 52.126184 85.554043 8.8333382 -3928.7754 -3928.7754 -0.66815119 -11783.105 -2.5530799 2.3886999 2095.3301 Loop time of 2.1e-06 on 1 procs for 0 steps with 3312 atoms 190.5% 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: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9290.00 ave 9290 max 9290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217694.0 ave 217694 max 217694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435388.0 ave 435388 max 435388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435388 Ave neighs/atom = 131.45773 Neighbor list builds = 0 Dangerous builds = 0 3312 -11663.8199549383 eV 2.38869990445714 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14