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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -55.006226 0.0000000) to (27.501307 55.006226 3.6110986) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7416047 4.7416047 3.6110986 Created 466 atoms create_atoms CPU = 0.000 seconds 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7416047 4.7416047 3.6110986 Created 466 atoms create_atoms CPU = 0.000 seconds 466 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 924 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3882.7256 0 -3882.7256 8674.7754 25 0 -3905.7265 0 -3905.7265 -546.98378 Loop time of 0.691342 on 1 procs for 25 steps with 924 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3882.72561665228 -3905.72349764438 -3905.72650274338 Force two-norm initial, final = 35.828051 0.16395045 Force max component initial, final = 10.429760 0.039852513 Final line search alpha, max atom move = 1.0000000 0.039852513 Iterations, force evaluations = 25 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68865 | 0.68865 | 0.68865 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015587 | 0.0015587 | 0.0015587 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001136 | | | 0.16 Nlocal: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665.00 ave 5665 max 5665 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: 71688.0 ave 71688 max 71688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71688 Ave neighs/atom = 77.584416 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -3905.7265 0 -3905.7265 -546.98378 10925.329 31 0 -3905.8386 0 -3905.8386 -2222.5729 10936.056 Loop time of 0.129997 on 1 procs for 6 steps with 924 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 = -3905.72650274338 -3905.83496963377 -3905.83861920262 Force two-norm initial, final = 28.724923 0.66285729 Force max component initial, final = 25.565895 0.56201726 Final line search alpha, max atom move = 0.00025690649 0.00014438588 Iterations, force evaluations = 6 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12889 | 0.12889 | 0.12889 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008716 | | | 0.67 Nlocal: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677.00 ave 5677 max 5677 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: 71640.0 ave 71640 max 71640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71640 Ave neighs/atom = 77.532468 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.713 | 4.713 | 4.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3905.8386 0 -3905.8386 -2222.5729 Loop time of 2.20002e-06 on 1 procs for 0 steps with 924 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: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677.00 ave 5677 max 5677 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: 71632.0 ave 71632 max 71632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71632 Ave neighs/atom = 77.523810 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) = 4.713 | 4.713 | 4.713 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 -3905.8386 -3905.8386 27.364126 110.01245 3.6327651 -2222.5729 -2222.5729 -81.927086 -6576.1692 -9.6225809 2.3165443 391.32486 Loop time of 2.20002e-06 on 1 procs for 0 steps with 924 atoms 181.8% 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: 924.000 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677.00 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35816.0 ave 35816 max 35816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71632.0 ave 71632 max 71632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71632 Ave neighs/atom = 77.523810 Neighbor list builds = 0 Dangerous builds = 0 924 -3905.83861920262 eV 2.31654431473133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00