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 = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -42.7762 0) to (52.3854 42.7762 8.85476) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98691 5.49933 5.90317 Created 1686 atoms create_atoms CPU = 0.000771046 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98691 5.49933 5.90317 Created 1686 atoms create_atoms CPU = 0.000633955 secs 1686 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3312 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.468 | 7.468 | 7.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11579.052 0 -11579.052 3827.1636 53 0 -11688.706 0 -11688.706 -7616.4555 Loop time of 1.38693 on 1 procs for 53 steps with 3312 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11579.0519984 -11688.6959887 -11688.7060507 Force two-norm initial, final = 68.4859 0.289466 Force max component initial, final = 5.44654 0.0196501 Final line search alpha, max atom move = 1 0.0196501 Iterations, force evaluations = 53 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 98.08 Neigh | 0.012363 | 0.012363 | 0.012363 | 0.0 | 0.89 Comm | 0.0073087 | 0.0073087 | 0.0073087 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007024 | | | 0.51 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11844 ave 11844 max 11844 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: 659880 ave 659880 max 659880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659880 Ave neighs/atom = 199.239 Neighbor list builds = 1 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.468 | 7.468 | 7.468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -11688.706 0 -11688.706 -7616.4555 39684.318 57 0 -11689.136 0 -11689.136 -1172.5595 39500.498 Loop time of 0.106927 on 1 procs for 4 steps with 3312 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11688.7060507 -11689.1350254 -11689.1360873 Force two-norm initial, final = 257.339 0.402862 Force max component initial, final = 196.034 0.167224 Final line search alpha, max atom move = 0.000147672 2.46944e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10453 | 0.10453 | 0.10453 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001931 | | | 1.81 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11482 ave 11482 max 11482 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: 660500 ave 660500 max 660500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660500 Ave neighs/atom = 199.426 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.604 | 7.604 | 7.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11689.136 0 -11689.136 -1172.5595 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11515 ave 11515 max 11515 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: 661030 ave 661030 max 661030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661030 Ave neighs/atom = 199.586 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) = 7.604 | 7.604 | 7.604 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 -11689.136 -11689.136 52.289487 85.552301 8.8299144 -1172.5595 -1172.5595 -6.770342 -3506.12 -4.7881838 2.4507334 2229.369 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11515 ave 11515 max 11515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330515 ave 330515 max 330515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661030 ave 661030 max 661030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661030 Ave neighs/atom = 199.586 Neighbor list builds = 0 Dangerous builds = 0 3312 -11689.1360873465 eV 2.45073344573827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01