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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -48.080768 0.0000000) to (29.441118 48.080768 8.8768310) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3529305 5.4633118 5.9178874 Created 1073 atoms create_atoms CPU = 0.001 seconds 1073 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3529305 5.4633118 5.9178874 Created 1073 atoms create_atoms CPU = 0.001 seconds 1073 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 = 9 28 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 39 atoms, new total = 2107 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 = 9 28 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8755.1932 0 -8755.1932 7809.9636 860 0 -8952.1021 0 -8952.1021 -13026.092 Loop time of 75.9814 on 1 procs for 860 steps with 2107 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 = -8755.19319798633 -8952.09319638299 -8952.10207677772 Force two-norm initial, final = 49.303473 0.33338153 Force max component initial, final = 5.6776538 0.12464021 Final line search alpha, max atom move = 1.0000000 0.12464021 Iterations, force evaluations = 860 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.657 | 75.657 | 75.657 | 0.0 | 99.57 Neigh | 0.20817 | 0.20817 | 0.20817 | 0.0 | 0.27 Comm | 0.05697 | 0.05697 | 0.05697 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05973 | | | 0.08 Nlocal: 2107.00 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074.00 ave 7074 max 7074 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: 258968.0 ave 258968 max 258968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258968 Ave neighs/atom = 122.90840 Neighbor list builds = 32 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 : 860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 860 0 -8952.1021 0 -8952.1021 -13026.092 25131.224 889 0 -8966.6996 0 -8966.6996 14936.789 24699.77 Loop time of 1.7929 on 1 procs for 29 steps with 2107 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 = -8952.10207677774 -8966.69884977499 -8966.69964721995 Force two-norm initial, final = 994.00652 6.5305159 Force max component initial, final = 993.40730 4.5608093 Final line search alpha, max atom move = 0.0033549935 0.015301486 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.787 | 1.787 | 1.787 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004893 | | | 0.27 Nlocal: 2107.00 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052.00 ave 7052 max 7052 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: 258222.0 ave 258222 max 258222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258222 Ave neighs/atom = 122.55434 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 = 9 28 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) = 5.693 | 5.693 | 5.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8966.6996 0 -8966.6996 14936.789 Loop time of 1.9999e-06 on 1 procs for 0 steps with 2107 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: 2107.00 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189.00 ave 7189 max 7189 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: 260920.0 ave 260920 max 260920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260920 Ave neighs/atom = 123.83484 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) = 5.693 | 5.693 | 5.693 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 -8966.6996 -8966.6996 29.773346 96.161536 8.6270808 14936.789 14936.789 -299.18011 44833.194 276.35285 2.2249395 1519.603 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2107 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: 2107.00 ave 2107 max 2107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189.00 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130460.0 ave 130460 max 130460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260920.0 ave 260920 max 260920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260920 Ave neighs/atom = 123.83484 Neighbor list builds = 0 Dangerous builds = 0 2107 -8966.69964721995 eV 2.22493954367252 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:18