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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -72.807759 0.0000000) to (51.480000 72.807759 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9911111 6.7410847 5.7200000 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9911111 6.7410847 5.7200000 Created 1300 atoms create_atoms CPU = 0.002 seconds 1300 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 16 44 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 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 16 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.707 | 5.707 | 5.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8622.3524 0 -8622.3524 4346.6413 43 0 -8665.8367 0 -8665.8367 52.822511 Loop time of 2.7758 on 1 procs for 43 steps with 2584 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 = -8622.35241790976 -8665.82956288752 -8665.83671116289 Force two-norm initial, final = 41.063886 0.20983713 Force max component initial, final = 7.8506258 0.020259445 Final line search alpha, max atom move = 1.0000000 0.020259445 Iterations, force evaluations = 43 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7562 | 2.7562 | 2.7562 | 0.0 | 99.30 Neigh | 0.010452 | 0.010452 | 0.010452 | 0.0 | 0.38 Comm | 0.004933 | 0.004933 | 0.004933 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004169 | | | 0.15 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9834.00 ave 9834 max 9834 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: 200072.0 ave 200072 max 200072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200072 Ave neighs/atom = 77.427245 Neighbor list builds = 2 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.707 | 5.707 | 5.707 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -8665.8367 0 -8665.8367 52.822511 42878.761 44 0 -8665.8389 0 -8665.8389 388.94098 42860.511 Loop time of 0.133864 on 1 procs for 1 steps with 2584 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 = -8665.83671116289 -8665.83671116289 -8665.83889168078 Force two-norm initial, final = 14.386333 0.82044554 Force max component initial, final = 10.935360 0.57045295 Final line search alpha, max atom move = 9.1446466e-05 5.2165906e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13322 | 0.13322 | 0.13322 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016 | 0.00016 | 0.00016 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004793 | | | 0.36 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9834.00 ave 9834 max 9834 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: 200104.0 ave 200104 max 200104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200104 Ave neighs/atom = 77.439628 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 16 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.845 | 5.845 | 5.845 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8665.8389 0 -8665.8389 388.94098 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2584 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9834.00 ave 9834 max 9834 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: 200104.0 ave 200104 max 200104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200104 Ave neighs/atom = 77.439628 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) = 5.845 | 5.845 | 5.845 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 -8665.8389 -8665.8389 51.469902 145.61552 5.7186872 388.94098 388.94098 21.320022 1166.0954 -20.592522 2.6934889 1549.5334 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2584 atoms 227.3% 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: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9834.00 ave 9834 max 9834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100052.0 ave 100052 max 100052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200104.0 ave 200104 max 200104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200104 Ave neighs/atom = 77.439628 Neighbor list builds = 0 Dangerous builds = 0 2584 -8665.83889168078 eV 2.69348893874301 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03