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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -42.260222 0.0000000) to (14.940000 42.260222 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9800000 5.8689862 4.9800000 Created 292 atoms create_atoms CPU = 0.000 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9800000 5.8689862 4.9800000 Created 292 atoms create_atoms CPU = 0.000 seconds 292 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 = 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, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 568 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 = 5 27 2 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) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2510.2213 0 -2510.2213 -3837.0014 20 0 -2514.5902 0 -2514.5902 -10322.865 Loop time of 0.402431 on 1 procs for 20 steps with 568 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 = -2510.22128343661 -2514.58777711344 -2514.59018550899 Force two-norm initial, final = 9.9147265 0.15003909 Force max component initial, final = 1.9037700 0.011555412 Final line search alpha, max atom move = 1.0000000 0.011555412 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40111 | 0.40111 | 0.40111 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008162 | 0.0008162 | 0.0008162 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000507 | | | 0.13 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3695.00 ave 3695 max 3695 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: 48864.0 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 86.028169 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -2514.5902 0 -2514.5902 -10322.865 6288.4224 23 0 -2514.6253 0 -2514.6253 -5187.6806 6270.7266 Loop time of 0.0592155 on 1 procs for 3 steps with 568 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 = -2514.59018550899 -2514.62494711553 -2514.62534171977 Force two-norm initial, final = 34.606562 0.15919673 Force max component initial, final = 25.993408 0.029289650 Final line search alpha, max atom move = 0.00055408131 1.6228848e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058805 | 0.058805 | 0.058805 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001024 | 0.0001024 | 0.0001024 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003085 | | | 0.52 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3695.00 ave 3695 max 3695 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: 49248.0 ave 49248 max 49248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49248 Ave neighs/atom = 86.704225 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 = 5 27 2 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) = 4.654 | 4.654 | 4.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2514.6253 0 -2514.6253 -5187.6806 Loop time of 1.79998e-06 on 1 procs for 0 steps with 568 atoms 111.1% 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 | | 1.8e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3695.00 ave 3695 max 3695 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: 49248.0 ave 49248 max 49248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49248 Ave neighs/atom = 86.704225 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) = 4.654 | 4.654 | 4.654 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 -2514.6253 -2514.6253 14.912676 84.520445 4.975085 -5187.6806 -5187.6806 -0.4154112 -15555.15 -7.4761471 2.3217112 409.03236 Loop time of 2.00002e-06 on 1 procs for 0 steps with 568 atoms 200.0% 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: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3695.00 ave 3695 max 3695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24624.0 ave 24624 max 24624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49248.0 ave 49248 max 49248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49248 Ave neighs/atom = 86.704225 Neighbor list builds = 0 Dangerous builds = 0 568 -2514.62534171977 eV 2.32171115560755 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00