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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 -36.513451 0.0000000) to (18.255300 36.513451 2.8509989) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0072610 4.0072610 2.8509989 Created 165 atoms create_atoms CPU = 0.000 seconds 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0072610 4.0072610 2.8509989 Created 165 atoms create_atoms CPU = 0.000 seconds 165 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 = 6 21 1 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 6 atoms, new total = 324 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 = 6 21 1 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) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1365.3482 0 -1365.3482 14642.959 78 0 -1382.0823 0 -1382.0823 -13850.843 Loop time of 1.45805 on 1 procs for 78 steps with 324 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1365.34816157212 -1382.08103038431 -1382.08234119488 Force two-norm initial, final = 69.421338 0.11292990 Force max component initial, final = 34.756604 0.036713962 Final line search alpha, max atom move = 1.0000000 0.036713962 Iterations, force evaluations = 78 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4515 | 1.4515 | 1.4515 | 0.0 | 99.55 Neigh | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.09 Comm | 0.003467 | 0.003467 | 0.003467 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001784 | | | 0.12 Nlocal: 324.000 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400.00 ave 3400 max 3400 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: 40692.0 ave 40692 max 40692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40692 Ave neighs/atom = 125.59259 Neighbor list builds = 1 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -1382.0823 0 -1382.0823 -13850.843 3800.7465 89 0 -1382.3082 0 -1382.3082 -177.44742 3769.0434 Loop time of 0.120881 on 1 procs for 11 steps with 324 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 = -1382.08234119488 -1382.30806814177 -1382.30821495141 Force two-norm initial, final = 51.156050 0.24983212 Force max component initial, final = 47.283851 0.052493421 Final line search alpha, max atom move = 0.0014982735 7.8649500e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11981 | 0.11981 | 0.11981 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002473 | 0.0002473 | 0.0002473 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008191 | | | 0.68 Nlocal: 324.000 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407.00 ave 3407 max 3407 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: 40988.0 ave 40988 max 40988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40988 Ave neighs/atom = 126.50617 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 = 6 21 1 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1382.3082 0 -1382.3082 -177.44742 Loop time of 1.90001e-06 on 1 procs for 0 steps with 324 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: 324.000 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407.00 ave 3407 max 3407 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: 41704.0 ave 41704 max 41704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41704 Ave neighs/atom = 128.71605 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) = 4.578 | 4.578 | 4.578 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 -1382.3082 -1382.3082 18.290561 73.026902 2.8217676 -177.44742 -177.44742 -21.699664 -529.18219 18.539581 2.3916847 223.63086 Loop time of 2.4999e-06 on 1 procs for 0 steps with 324 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 | | 2.5e-06 | | |100.00 Nlocal: 324.000 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407.00 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20852.0 ave 20852 max 20852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41704.0 ave 41704 max 41704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41704 Ave neighs/atom = 128.71605 Neighbor list builds = 0 Dangerous builds = 0 324 -1382.30821495141 eV 2.39168473794696 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01