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 = 4.05 4.05 4.05 Created orthogonal box = (0 -46.8862 0) to (33.1507 46.8862 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.43222 6.99733 5.72757 Created 538 atoms create_atoms CPU = 0.000302076 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.43222 6.99733 5.72757 Created 538 atoms create_atoms CPU = 0.000221968 secs 538 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 8 23 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1064 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3549.1242 0 -3549.1242 2009.2072 57 0 -3568.2492 0 -3568.2492 -3990.558 Loop time of 0.32075 on 1 procs for 57 steps with 1064 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.12420061 -3568.24573721 -3568.24923836 Force two-norm initial, final = 17.5662 0.143209 Force max component initial, final = 4.90498 0.0201772 Final line search alpha, max atom move = 1 0.0201772 Iterations, force evaluations = 57 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30683 | 0.30683 | 0.30683 | 0.0 | 95.66 Neigh | 0.008054 | 0.008054 | 0.008054 | 0.0 | 2.51 Comm | 0.003442 | 0.003442 | 0.003442 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002424 | | | 0.76 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 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: 150904 ave 150904 max 150904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150904 Ave neighs/atom = 141.827 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3568.2492 0 -3568.2492 -3990.558 17804.813 61 0 -3568.3535 0 -3568.3535 -467.33838 17724.662 Loop time of 0.03088 on 1 procs for 4 steps with 1064 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.24923836 -3568.35267783 -3568.35353051 Force two-norm initial, final = 63.2272 0.148702 Force max component initial, final = 49.5168 0.0200717 Final line search alpha, max atom move = 0.000355846 7.14243e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029811 | 0.029811 | 0.029811 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008123 | | | 2.63 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 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: 151000 ave 151000 max 151000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151000 Ave neighs/atom = 141.917 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.154 | 5.154 | 5.154 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3568.3535 0 -3568.3535 -467.33838 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1064 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 | | 1.907e-06 | | |100.00 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 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: 151384 ave 151384 max 151384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151384 Ave neighs/atom = 142.278 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) = 5.154 | 5.154 | 5.154 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 -3568.3535 -3568.3535 33.049615 93.772382 5.7192173 -467.33838 -467.33838 0.70119899 -1402.5249 -0.19148119 2.650959 624.16081 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75692 ave 75692 max 75692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151384 ave 151384 max 151384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151384 Ave neighs/atom = 142.278 Neighbor list builds = 0 Dangerous builds = 0 1064 -3568.35353050593 eV 2.65095904886992 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00