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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -39.371485 0.0000000) to (10.714781 39.371485 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5920492 4.3742912 4.6763140 Created 254 atoms create_atoms CPU = 0.000 seconds 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5920492 4.3742912 4.6763140 Created 254 atoms create_atoms CPU = 0.000 seconds 254 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2120.7887 0 -2120.7887 6453.928 16 0 -2134.1181 0 -2134.1181 -5276.1367 Loop time of 0.514501 on 1 procs for 16 steps with 500 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 = -2120.7886641274 -2134.11645078491 -2134.11813566866 Force two-norm initial, final = 28.581881 0.12292291 Force max component initial, final = 7.6944244 0.017170847 Final line search alpha, max atom move = 1.0000000 0.017170847 Iterations, force evaluations = 16 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51355 | 0.51355 | 0.51355 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005503 | 0.0005503 | 0.0005503 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000401 | | | 0.08 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3232.00 ave 3232 max 3232 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: 55008.0 ave 55008 max 55008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55008 Ave neighs/atom = 110.01600 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -2134.1181 0 -2134.1181 -5276.1367 5918.2054 19 0 -2134.1601 0 -2134.1601 326.15958 5898.7087 Loop time of 0.115375 on 1 procs for 3 steps with 500 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2134.11813566865 -2134.15986385577 -2134.16007612281 Force two-norm initial, final = 34.717375 0.12752588 Force max component initial, final = 28.024162 0.017763468 Final line search alpha, max atom move = 0.00069009709 1.2258517e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11488 | 0.11488 | 0.11488 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001062 | 0.0001062 | 0.0001062 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003841 | | | 0.33 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289.00 ave 3289 max 3289 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: 54600.0 ave 54600 max 54600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54600 Ave neighs/atom = 109.20000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2134.1601 0 -2134.1601 326.15958 Loop time of 1.9e-06 on 1 procs for 0 steps with 500 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: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448.00 ave 3448 max 3448 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: 54616.0 ave 54616 max 54616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54616 Ave neighs/atom = 109.23200 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) = 4.645 | 4.645 | 4.645 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 -2134.1601 -2134.1601 10.691897 78.742969 7.006327 326.15958 326.15958 2.1465545 978.33357 -2.0013894 2.2704592 368.77995 Loop time of 2.1e-06 on 1 procs for 0 steps with 500 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448.00 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27308.0 ave 27308 max 27308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54616.0 ave 54616 max 54616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54616 Ave neighs/atom = 109.23200 Neighbor list builds = 0 Dangerous builds = 0 500 -2134.16007612281 eV 2.27045922949509 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00