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 -56.9327 0) to (34.8618 56.9327 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62287 5.50927 5.90327 Created 1493 atoms create_atoms CPU = 0.000643969 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62287 5.50927 5.90327 Created 1493 atoms create_atoms CPU = 0.000518084 secs 1493 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 = 11 33 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2952 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 = 11 33 3 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) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10377.285 0 -10377.285 2115.1216 30 0 -10423.095 0 -10423.095 -7271.8107 Loop time of 0.329303 on 1 procs for 30 steps with 2952 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10377.284583 -10423.0849386 -10423.0948737 Force two-norm initial, final = 47.5507 0.278865 Force max component initial, final = 8.14952 0.024377 Final line search alpha, max atom move = 1 0.024377 Iterations, force evaluations = 30 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31139 | 0.31139 | 0.31139 | 0.0 | 94.56 Neigh | 0.012078 | 0.012078 | 0.012078 | 0.0 | 3.67 Comm | 0.0026677 | 0.0026677 | 0.0026677 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003171 | | | 0.96 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 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: 389322 ave 389322 max 389322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389322 Ave neighs/atom = 131.884 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10423.095 0 -10423.095 -7271.8107 35150.005 33 0 -10423.347 0 -10423.347 -2033.0457 35014.855 Loop time of 0.0253799 on 1 procs for 3 steps with 2952 atoms 118.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10423.0948737 -10423.3369649 -10423.3465808 Force two-norm initial, final = 179.637 11.8751 Force max component initial, final = 150.221 11.8216 Final line search alpha, max atom move = 3.18745e-05 0.000376806 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024346 | 0.024346 | 0.024346 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008216 | | | 3.24 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 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: 389862 ave 389862 max 389862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389862 Ave neighs/atom = 132.067 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 = 11 33 3 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) = 6.248 | 6.248 | 6.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10423.347 0 -10423.347 -2033.0457 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 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: 390074 ave 390074 max 390074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390074 Ave neighs/atom = 132.139 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) = 6.248 | 6.248 | 6.248 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 -10423.347 -10423.347 34.818518 113.86538 8.8318228 -2033.0457 -2033.0457 540.24895 -6589.8238 -49.562268 2.3104187 918.21796 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195037 ave 195037 max 195037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390074 ave 390074 max 390074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390074 Ave neighs/atom = 132.139 Neighbor list builds = 0 Dangerous builds = 0 2952 -10423.3465807716 eV 2.31041874194026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00