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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -35.265718 0.0000000) to (12.467303 35.265718 4.0449272) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5932169 3.7118798 4.0449272 Created 154 atoms create_atoms CPU = 0.000 seconds 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5932169 3.7118798 4.0449272 Created 154 atoms create_atoms CPU = 0.000 seconds 154 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 27 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 4 atoms, new total = 304 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.796 | 4.796 | 4.796 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1271.5641 0 -1271.5641 23576.495 28 0 -1293.3084 0 -1293.3084 6596.6892 Loop time of 0.637182 on 1 procs for 28 steps with 304 atoms 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1271.56405763078 -1293.30731241197 -1293.30840813384 Force two-norm initial, final = 40.688842 0.11269928 Force max component initial, final = 11.158518 0.024132233 Final line search alpha, max atom move = 1.0000000 0.024132233 Iterations, force evaluations = 28 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63575 | 0.63575 | 0.63575 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009316 | 0.0009316 | 0.0009316 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005027 | | | 0.08 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1952.00 ave 1952 max 1952 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: 17512.0 ave 17512 max 17512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17512 Ave neighs/atom = 57.605263 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.796 | 4.796 | 4.796 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1293.3084 0 -1293.3084 6596.6892 3556.8532 30 0 -1293.313 0 -1293.313 5035.2097 3559.9446 Loop time of 0.042471 on 1 procs for 2 steps with 304 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 = -1293.30840813384 -1293.31280492193 -1293.31304776013 Force two-norm initial, final = 8.1186623 0.30984961 Force max component initial, final = 8.1173408 0.25502420 Final line search alpha, max atom move = 0.00063991867 0.00016319475 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042265 | 0.042265 | 0.042265 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001568 | | | 0.37 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1952.00 ave 1952 max 1952 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: 17536.0 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 57.684211 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.934 | 4.934 | 4.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1293.313 0 -1293.313 5035.2097 Loop time of 2e-06 on 1 procs for 0 steps with 304 atoms 100.0% 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: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1952.00 ave 1952 max 1952 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: 17536.0 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 57.684211 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) = 4.934 | 4.934 | 4.934 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 -1293.313 -1293.313 12.481204 70.531436 4.0439338 5035.2097 5035.2097 114.90329 14936.028 54.697916 2.2792274 212.0792 Loop time of 1.9e-06 on 1 procs for 0 steps with 304 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1952.00 ave 1952 max 1952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8768.00 ave 8768 max 8768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17536.0 ave 17536 max 17536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17536 Ave neighs/atom = 57.684211 Neighbor list builds = 0 Dangerous builds = 0 304 -1293.31304776013 eV 2.27922739394538 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00