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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -57.5931 0) to (40.7216 57.5931 5.70216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3877 5.08138 5.70216 Created 819 atoms create_atoms CPU = 0.000498056 secs 819 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3877 5.08138 5.70216 Created 819 atoms create_atoms CPU = 0.000367165 secs 819 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 27 2 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1626 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5389.5974 0 -5389.5974 10852.249 42 0 -5448.5311 0 -5448.5311 1399.039 Loop time of 0.462836 on 1 procs for 42 steps with 1626 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5389.5974279 -5448.52591131 -5448.53114587 Force two-norm initial, final = 52.4528 0.206659 Force max component initial, final = 7.58562 0.0314837 Final line search alpha, max atom move = 0.678819 0.0213717 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4552 | 0.4552 | 0.4552 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046017 | 0.0046017 | 0.0046017 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00303 | | | 0.65 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9748 ave 9748 max 9748 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: 284156 ave 284156 max 284156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284156 Ave neighs/atom = 174.758 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -5448.5311 0 -5448.5311 1399.039 26746.348 45 0 -5448.5827 0 -5448.5827 -650.40116 26811.701 Loop time of 0.043185 on 1 procs for 3 steps with 1626 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5448.53114587 -5448.58183571 -5448.58274332 Force two-norm initial, final = 55.2996 0.209931 Force max component initial, final = 46.1223 0.0341938 Final line search alpha, max atom move = 0.000248485 8.49663e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041639 | 0.041639 | 0.041639 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001185 | | | 2.74 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9746 ave 9746 max 9746 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: 282994 ave 282994 max 282994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282994 Ave neighs/atom = 174.043 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.699 | 5.699 | 5.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5448.5827 0 -5448.5827 -650.40116 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9746 ave 9746 max 9746 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: 282806 ave 282806 max 282806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282806 Ave neighs/atom = 173.927 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) = 5.699 | 5.699 | 5.699 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 -5448.5827 -5448.5827 40.797199 115.18611 5.7055025 -650.40116 -650.40116 0.045881725 -1950.0896 -1.1597089 2.6540378 665.58131 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9746 ave 9746 max 9746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141403 ave 141403 max 141403 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282806 ave 282806 max 282806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282806 Ave neighs/atom = 173.927 Neighbor list builds = 0 Dangerous builds = 0 1626 -5448.58274332382 eV 2.65403780507819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00