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 = 3.615 3.615 3.615 Created orthogonal box = (0 -55.0657 0) to (27.531 55.0657 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74673 4.74673 3.615 Created 466 atoms create_atoms CPU = 0.000190973 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74673 4.74673 3.615 Created 466 atoms create_atoms CPU = 0.000108957 secs 466 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 8 32 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 920 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.977 | 4.977 | 4.977 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3236.0564 0 -3236.0564 501.82292 20 0 -3244.9163 0 -3244.9163 -5144.8229 Loop time of 0.0665631 on 1 procs for 20 steps with 920 atoms 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3236.05636914 -3244.91393415 -3244.9162656 Force two-norm initial, final = 21.9059 0.134865 Force max component initial, final = 6.34144 0.0283643 Final line search alpha, max atom move = 1 0.0283643 Iterations, force evaluations = 20 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064837 | 0.064837 | 0.064837 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006838 | | | 1.03 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 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: 121436 ave 121436 max 121436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121436 Ave neighs/atom = 131.996 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.977 | 4.977 | 4.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -3244.9163 0 -3244.9163 -5144.8229 10960.779 23 0 -3244.9745 0 -3244.9745 -623.64721 10924.454 Loop time of 0.011338 on 1 procs for 3 steps with 920 atoms 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3244.9162656 -3244.97444563 -3244.97451393 Force two-norm initial, final = 49.0257 0.153248 Force max component initial, final = 37.2006 0.0320922 Final line search alpha, max atom move = 0.00190939 6.12765e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010705 | 0.010705 | 0.010705 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004702 | | | 4.15 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 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: 121444 ave 121444 max 121444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121444 Ave neighs/atom = 132.004 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3244.9745 0 -3244.9745 -623.64721 Loop time of 1.19209e-06 on 1 procs for 0 steps with 920 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 | | 1.192e-06 | | |100.00 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 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: 121492 ave 121492 max 121492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121492 Ave neighs/atom = 132.057 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) = 5.115 | 5.115 | 5.115 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 -3244.9745 -3244.9745 27.477845 110.13131 3.6099922 -623.64721 -623.64721 1.1826464 -1867.4242 -4.7001083 2.289104 393.11676 Loop time of 9.53674e-07 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60746 ave 60746 max 60746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121492 ave 121492 max 121492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121492 Ave neighs/atom = 132.057 Neighbor list builds = 0 Dangerous builds = 0 920 -3244.97451393116 eV 2.28910401724126 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00