LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -49.4583 0) to (20.1901 49.4583 6.99406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84563 4.28614 4.66271 Created 601 atoms create_atoms CPU = 0.000406981 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84563 4.28614 4.66271 Created 601 atoms create_atoms CPU = 0.000246048 secs 601 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1197 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4673.1547 0 -4673.1547 33622.482 111 0 -4781.5988 0 -4781.5988 -1447.9056 Loop time of 1.38169 on 1 procs for 111 steps with 1197 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4673.15466284 -4781.59423694 -4781.59884369 Force two-norm initial, final = 219.919 0.278187 Force max component initial, final = 61.2213 0.0629054 Final line search alpha, max atom move = 0.863649 0.0543282 Iterations, force evaluations = 111 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3496 | 1.3496 | 1.3496 | 0.0 | 97.68 Neigh | 0.015076 | 0.015076 | 0.015076 | 0.0 | 1.09 Comm | 0.010762 | 0.010762 | 0.010762 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00622 | | | 0.45 Nlocal: 1197 ave 1197 max 1197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7428 ave 7428 max 7428 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: 269414 ave 269414 max 269414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269414 Ave neighs/atom = 225.074 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -4781.5988 0 -4781.5988 -1447.9056 13968.099 113 0 -4781.6045 0 -4781.6045 -53.940915 13956.902 Loop time of 0.0382421 on 1 procs for 2 steps with 1197 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4781.59884369 -4781.60445981 -4781.60447156 Force two-norm initial, final = 20.0272 0.593674 Force max component initial, final = 14.3973 0.489 Final line search alpha, max atom move = 0.00789802 0.00386213 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037313 | 0.037313 | 0.037313 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006933 | | | 1.81 Nlocal: 1197 ave 1197 max 1197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7428 ave 7428 max 7428 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: 269462 ave 269462 max 269462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269462 Ave neighs/atom = 225.114 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.651 | 5.651 | 5.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4781.6045 0 -4781.6045 -53.940915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1197 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1197 ave 1197 max 1197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7428 ave 7428 max 7428 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: 269648 ave 269648 max 269648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269648 Ave neighs/atom = 225.27 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) = 5.651 | 5.651 | 5.651 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 -4781.6045 -4781.6045 20.182371 98.91664 6.9911317 -53.940915 -53.940915 -21.784077 -196.1497 56.111034 2.2176852 611.05045 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1197 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 1197 ave 1197 max 1197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134824 ave 134824 max 134824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269648 ave 269648 max 269648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269648 Ave neighs/atom = 225.27 Neighbor list builds = 0 Dangerous builds = 0 1197 -4781.60447156473 eV 2.21768518857981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01