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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -63.788328 0.0000000) to (36.826124 63.788328 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6655575 5.7242695 6.2546061 Created 1249 atoms create_atoms CPU = 0.002 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6655575 5.7242695 6.2546061 Created 1249 atoms create_atoms CPU = 0.002 seconds 1249 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 12 40 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2472 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.711 | 5.711 | 5.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10412.893 0 -10412.893 -828.04571 208 0 -10466.065 0 -10466.065 -10118.514 Loop time of 19.9049 on 1 procs for 208 steps with 2472 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10412.8929752938 -10466.0552257305 -10466.0654109627 Force two-norm initial, final = 37.954256 0.34944935 Force max component initial, final = 8.6687059 0.072338276 Final line search alpha, max atom move = 1.0000000 0.072338276 Iterations, force evaluations = 208 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.83 | 19.83 | 19.83 | 0.0 | 99.62 Neigh | 0.032562 | 0.032562 | 0.032562 | 0.0 | 0.16 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02055 | | | 0.10 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8632.00 ave 8632 max 8632 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: 214864.0 ave 214864 max 214864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214864 Ave neighs/atom = 86.919094 Neighbor list builds = 5 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.711 | 5.711 | 5.711 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208 0 -10466.065 0 -10466.065 -10118.514 29385.101 220 0 -10468.442 0 -10468.442 2821.9663 29157.188 Loop time of 0.818068 on 1 procs for 12 steps with 2472 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 = -10466.0654109627 -10468.4423502316 -10468.4424100031 Force two-norm initial, final = 446.60903 1.4812944 Force max component initial, final = 441.86885 0.99387322 Final line search alpha, max atom move = 0.00055993043 0.00055649986 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81441 | 0.81441 | 0.81441 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006756 | 0.0006756 | 0.0006756 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00298 | | | 0.36 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8646.00 ave 8646 max 8646 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: 216262.0 ave 216262 max 216262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216262 Ave neighs/atom = 87.484628 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.849 | 5.849 | 5.849 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10468.442 0 -10468.442 2821.9663 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2472 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649.00 ave 8649 max 8649 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: 217238.0 ave 217238 max 217238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217238 Ave neighs/atom = 87.879450 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) = 5.849 | 5.849 | 5.849 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 -10468.442 -10468.442 36.419123 127.57666 6.2754509 2821.9663 2821.9663 32.386027 8378.7178 54.794968 2.2664295 1812.6605 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2472 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649.00 ave 8649 max 8649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108619.0 ave 108619 max 108619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217238.0 ave 217238 max 217238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217238 Ave neighs/atom = 87.879450 Neighbor list builds = 0 Dangerous builds = 0 2472 -10468.4424100031 eV 2.26642954969264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21