LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -51.5269 0) to (36.4325 51.5269 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7149 4.54617 5.10157 Created 821 atoms create_atoms CPU = 0.000803947 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7149 4.54617 5.10157 Created 821 atoms create_atoms CPU = 0.000658989 secs 821 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 17 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 35 atoms, new total = 1607 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 12.67 | 12.67 | 12.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5593.3197 0 -5593.3197 -203.05691 211 0 -5650.4692 0 -5650.4692 -16111.487 Loop time of 15.2092 on 1 procs for 211 steps with 1607 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5593.31969739 -5650.46445493 -5650.46917587 Force two-norm initial, final = 29.562 0.324778 Force max component initial, final = 4.80905 0.113188 Final line search alpha, max atom move = 0.444788 0.0503444 Iterations, force evaluations = 211 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 98.31 Neigh | 0.16444 | 0.16444 | 0.16444 | 0.0 | 1.08 Comm | 0.066855 | 0.066855 | 0.066855 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02617 | | | 0.17 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17807 ave 17807 max 17807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00427e+06 ave 1.00427e+06 max 1.00427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1004274 Ave neighs/atom = 624.937 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.67 | 12.67 | 12.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211 0 -5650.4692 0 -5650.4692 -16111.487 19153.864 219 0 -5651.5056 0 -5651.5056 -1984.1249 18953.118 Loop time of 0.32871 on 1 procs for 8 steps with 1607 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5650.46917587 -5651.5055254 -5651.50556857 Force two-norm initial, final = 269.016 0.559343 Force max component initial, final = 222.869 0.194254 Final line search alpha, max atom move = 0.000786991 0.000152876 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32382 | 0.32382 | 0.32382 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003569 | | | 1.09 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17686 ave 17686 max 17686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00392e+06 ave 1.00392e+06 max 1.00392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1003920 Ave neighs/atom = 624.717 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5651.5056 0 -5651.5056 -1984.1249 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1607 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18029 ave 18029 max 18029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0125e+06 ave 1.0125e+06 max 1.0125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012496 Ave neighs/atom = 630.054 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) = 12.18 | 12.18 | 12.18 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 -5651.5056 -5651.5056 36.193934 103.05382 5.0813695 -1984.1249 -1984.1249 4.6337273 -5940.6524 -16.355982 2.1992453 1204.6951 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1607 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18029 ave 18029 max 18029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 506248 ave 506248 max 506248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0125e+06 ave 1.0125e+06 max 1.0125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012496 Ave neighs/atom = 630.054 Neighbor list builds = 0 Dangerous builds = 0 1607 -5651.50556857248 eV 2.19924527517866 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15