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 -36.829735 0.0000000) to (31.892359 36.829735 6.2546062) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7242696 5.6655576 6.2546062 Created 630 atoms create_atoms CPU = 0.001 seconds 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7242696 5.6655576 6.2546062 Created 629 atoms create_atoms CPU = 0.001 seconds 629 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 = 11 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1231 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 = 11 25 3 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) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5149.4072 0 -5149.4072 3406.6029 207 0 -5202.5737 0 -5202.5737 -11593.362 Loop time of 7.90354 on 1 procs for 207 steps with 1231 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 = -5149.40718835175 -5202.56916739302 -5202.57366053595 Force two-norm initial, final = 49.395959 0.23797541 Force max component initial, final = 10.598836 0.064250812 Final line search alpha, max atom move = 1.0000000 0.064250812 Iterations, force evaluations = 207 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.869 | 7.869 | 7.869 | 0.0 | 99.56 Neigh | 0.013341 | 0.013341 | 0.013341 | 0.0 | 0.17 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01041 | | | 0.13 Nlocal: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4611.00 ave 4611 max 4611 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: 91524.0 ave 91524 max 91524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91524 Ave neighs/atom = 74.349310 Neighbor list builds = 4 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -5202.5737 0 -5202.5737 -11593.362 14693.16 217 0 -5203.4237 0 -5203.4237 -2562.2695 14612.85 Loop time of 0.247007 on 1 procs for 10 steps with 1231 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 = -5202.57366053595 -5203.42240560739 -5203.42371369081 Force two-norm initial, final = 180.09061 0.72202791 Force max component initial, final = 180.09026 0.12662053 Final line search alpha, max atom move = 0.00023333302 2.9544751e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24534 | 0.24534 | 0.24534 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002989 | 0.0002989 | 0.0002989 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001371 | | | 0.56 Nlocal: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4574.00 ave 4574 max 4574 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: 89830.0 ave 89830 max 89830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89830 Ave neighs/atom = 72.973193 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 = 11 25 3 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) = 4.774 | 4.774 | 4.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5203.4237 0 -5203.4237 -2562.2695 Loop time of 1.9e-06 on 1 procs for 0 steps with 1231 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4572.00 ave 4572 max 4572 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: 90042.0 ave 90042 max 90042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90042 Ave neighs/atom = 73.145410 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) = 4.774 | 4.774 | 4.774 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 -5203.4237 -5203.4237 31.595687 73.659471 6.278827 -2562.2695 -2562.2695 -2.3227643 -7670.5491 -13.936641 2.2196849 1713.5674 Loop time of 2.3e-06 on 1 procs for 0 steps with 1231 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: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4572.00 ave 4572 max 4572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45021.0 ave 45021 max 45021 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90042.0 ave 90042 max 90042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90042 Ave neighs/atom = 73.145410 Neighbor list builds = 0 Dangerous builds = 0 1231 -5203.42371369081 eV 2.2196848951926 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08