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 -46.2982 0) to (23.1473 46.2982 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08112 5.08112 3.615 Created 330 atoms create_atoms CPU = 0.000247955 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08112 5.08112 3.615 Created 330 atoms create_atoms CPU = 0.000123024 secs 330 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 6 22 1 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 654 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 4.951 | 4.951 | 4.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2274.945 0 -2274.945 18953.577 73 0 -2309.0656 0 -2309.0656 403.37293 Loop time of 0.384735 on 1 procs for 73 steps with 654 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2274.94497167 -2309.06384149 -2309.0656262 Force two-norm initial, final = 34.5552 0.140809 Force max component initial, final = 10.7684 0.0431125 Final line search alpha, max atom move = 1 0.0431125 Iterations, force evaluations = 73 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37449 | 0.37449 | 0.37449 | 0.0 | 97.34 Neigh | 0.0025308 | 0.0025308 | 0.0025308 | 0.0 | 0.66 Comm | 0.0053072 | 0.0053072 | 0.0053072 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002411 | | | 0.63 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7368 ave 7368 max 7368 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: 133192 ave 133192 max 133192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133192 Ave neighs/atom = 203.657 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -2309.0656 0 -2309.0656 403.37293 7748.2437 75 0 -2309.073 0 -2309.073 -101.74984 7750.9557 Loop time of 0.0148361 on 1 procs for 2 steps with 654 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.0656262 -2309.07204655 -2309.07304334 Force two-norm initial, final = 7.08533 0.956801 Force max component initial, final = 5.36441 0.787134 Final line search alpha, max atom move = 0.000452402 0.000356101 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01418 | 0.01418 | 0.01418 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000468 | | | 3.15 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 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: 133164 ave 133164 max 133164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133164 Ave neighs/atom = 203.615 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2309.073 0 -2309.073 -101.74984 Loop time of 1.19209e-06 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 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: 133164 ave 133164 max 133164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133164 Ave neighs/atom = 203.615 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) = 5.09 | 5.09 | 5.09 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 -2309.073 -2309.073 23.117805 92.596449 3.6208816 -101.74984 -101.74984 -162.49873 -34.489539 -108.26124 2.3024706 154.30436 Loop time of 1.19209e-06 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66582 ave 66582 max 66582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133164 ave 133164 max 133164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133164 Ave neighs/atom = 203.615 Neighbor list builds = 0 Dangerous builds = 0 654 -2309.07304334306 eV 2.30247058834221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00