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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -53.795371 0.0000000) to (26.896260 53.795371 2.8509979) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9286672 3.9286672 2.8509979 Created 357 atoms create_atoms CPU = 0.000 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9286672 3.9286672 2.8509979 Created 357 atoms create_atoms CPU = 0.000 seconds 357 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 = 9 34 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 712 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 = 9 34 1 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2885.7847 0 -2885.7847 93510.993 27 0 -3035.1791 0 -3035.1791 6262.0731 Loop time of 0.395703 on 1 procs for 27 steps with 712 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 = -2885.78473926242 -3035.17679442245 -3035.1791216874 Force two-norm initial, final = 246.80258 0.19719404 Force max component initial, final = 80.539511 0.071994375 Final line search alpha, max atom move = 1.0000000 0.071994375 Iterations, force evaluations = 27 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39325 | 0.39325 | 0.39325 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016097 | 0.0016097 | 0.0016097 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008417 | | | 0.21 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392.00 ave 6392 max 6392 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: 79158.0 ave 79158 max 79158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79158 Ave neighs/atom = 111.17697 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -3035.1791 0 -3035.1791 6262.0731 8250.1851 30 0 -3035.1924 0 -3035.1924 3952.5151 8261.2871 Loop time of 0.0504804 on 1 procs for 3 steps with 712 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 = -3035.1791216874 -3035.19240972427 -3035.19241439378 Force two-norm initial, final = 17.779863 0.34821359 Force max component initial, final = 16.590576 0.21585310 Final line search alpha, max atom move = 0.0073472001 0.0015859159 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049713 | 0.049713 | 0.049713 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001937 | 0.0001937 | 0.0001937 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005736 | | | 1.14 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380.00 ave 6380 max 6380 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: 78260.0 ave 78260 max 78260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78260 Ave neighs/atom = 109.91573 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 = 9 34 1 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) = 4.689 | 4.689 | 4.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3035.1924 0 -3035.1924 3952.5151 Loop time of 1.90001e-06 on 1 procs for 0 steps with 712 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: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380.00 ave 6380 max 6380 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: 78248.0 ave 78248 max 78248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78248 Ave neighs/atom = 109.89888 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) = 4.689 | 4.689 | 4.689 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 -3035.1924 -3035.1924 26.884183 107.59074 2.8561168 3952.5151 3952.5151 -36.919587 11936.402 -41.937256 2.3477232 226.76891 Loop time of 2.20002e-06 on 1 procs for 0 steps with 712 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: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380.00 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39124.0 ave 39124 max 39124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78248.0 ave 78248 max 78248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78248 Ave neighs/atom = 109.89888 Neighbor list builds = 0 Dangerous builds = 0 712 -3035.19241439378 eV 2.34772320917746 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00