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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -37.9176 0) to (46.435 37.9176 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90991 5.51477 5.90321 Created 1321 atoms create_atoms CPU = 0.000641823 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90991 5.51477 5.90321 Created 1321 atoms create_atoms CPU = 0.000535011 secs 1321 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 = 12 19 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 38 atoms, new total = 2604 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 = 12 19 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) = 6.939 | 6.939 | 6.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9114.0486 0 -9114.0486 3053.8575 75 0 -9182.8958 0 -9182.8958 -1423.2229 Loop time of 1.45701 on 1 procs for 75 steps with 2604 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 = -9114.04861015 -9182.88722059 -9182.89576058 Force two-norm initial, final = 57.1366 0.273796 Force max component initial, final = 9.34896 0.0313645 Final line search alpha, max atom move = 1 0.0313645 Iterations, force evaluations = 75 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4166 | 1.4166 | 1.4166 | 0.0 | 97.23 Neigh | 0.024452 | 0.024452 | 0.024452 | 0.0 | 1.68 Comm | 0.008332 | 0.008332 | 0.008332 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007586 | | | 0.52 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9967 ave 9967 max 9967 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: 520052 ave 520052 max 520052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520052 Ave neighs/atom = 199.713 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.939 | 6.939 | 6.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -9182.8958 0 -9182.8958 -1423.2229 31181.42 78 0 -9182.9756 0 -9182.9756 -537.41055 31160.885 Loop time of 0.0403149 on 1 procs for 3 steps with 2604 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9182.89576058 -9182.97548904 -9182.97560964 Force two-norm initial, final = 68.0558 1.2137 Force max component initial, final = 64.6348 1.15775 Final line search alpha, max atom move = 0.000297437 0.000344359 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039265 | 0.039265 | 0.039265 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008218 | | | 2.04 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9896 ave 9896 max 9896 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: 521682 ave 521682 max 521682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521682 Ave neighs/atom = 200.339 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 = 12 19 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) = 7.076 | 7.076 | 7.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9182.9756 0 -9182.9756 -537.41055 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9895 ave 9895 max 9895 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: 521514 ave 521514 max 521514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521514 Ave neighs/atom = 200.274 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) = 7.076 | 7.076 | 7.076 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 -9182.9756 -9182.9756 46.342837 75.835274 8.8665754 -537.41055 -537.41055 -59.409214 -1563.5054 10.682983 2.3911624 2226.7315 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9895 ave 9895 max 9895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260757 ave 260757 max 260757 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521514 ave 521514 max 521514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521514 Ave neighs/atom = 200.274 Neighbor list builds = 0 Dangerous builds = 0 2604 -9182.9756096378 eV 2.39116242641044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01