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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -40.3031 0) to (5.03744 40.3031 3.56201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03744 5.03744 3.56201 Created 66 atoms create_atoms CPU = 0.000132084 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03744 5.03744 3.56201 Created 66 atoms create_atoms CPU = 3.48091e-05 secs 66 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 23 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 132 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -421.50886 0 -421.50886 470554.69 29 0 -577.45948 0 -577.45948 79957.431 Loop time of 0.0170579 on 1 procs for 29 steps with 132 atoms 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -421.508862773 -577.459132875 -577.459482121 Force two-norm initial, final = 164.737 0.083218 Force max component initial, final = 41.8946 0.0144761 Final line search alpha, max atom move = 1 0.0144761 Iterations, force evaluations = 29 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016224 | 0.016224 | 0.016224 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002146 | | | 1.26 Nlocal: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 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: 18736 ave 18736 max 18736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18736 Ave neighs/atom = 141.939 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -577.45948 0 -577.45948 79957.431 1446.3483 209 0 -580.80126 0 -580.80126 -892.66639 1584.113 Loop time of 0.0926671 on 1 procs for 180 steps with 132 atoms 107.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -577.459482121 -580.800791686 -580.801263027 Force two-norm initial, final = 63.9836 1.41955 Force max component initial, final = 59.143 1.16761 Final line search alpha, max atom move = 0.000604222 0.000705498 Iterations, force evaluations = 180 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081422 | 0.081422 | 0.081422 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029488 | 0.0029488 | 0.0029488 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008296 | | | 8.95 Nlocal: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 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: 18512 ave 18512 max 18512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18512 Ave neighs/atom = 140.242 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -580.80126 0 -580.80126 -892.66639 Loop time of 1.19209e-06 on 1 procs for 0 steps with 132 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: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 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: 18088 ave 18088 max 18088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18088 Ave neighs/atom = 137.03 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) = 4.552 | 4.552 | 4.552 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 -580.80126 -580.80126 4.8832296 80.606155 4.0244895 -892.66639 -892.66639 -1144.7776 -2334.1418 800.92026 2.3957232 72.424852 Loop time of 9.53674e-07 on 1 procs for 0 steps with 132 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: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18088 ave 18088 max 18088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18088 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 132 -580.801263027263 eV 2.3957232023338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00