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 -53.5001 0) to (43.6797 53.5001 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38517 5.1298 5.9032 Created 1757 atoms create_atoms CPU = 0.00070715 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38517 5.1298 5.9032 Created 1757 atoms create_atoms CPU = 0.000560045 secs 1757 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 12 28 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 3472 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 7.421 | 7.421 | 7.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12182.086 0 -12182.086 3816.1713 56 0 -12252.057 0 -12252.057 -3340.7144 Loop time of 1.10872 on 1 procs for 56 steps with 3472 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 = -12182.0856165 -12252.0469419 -12252.0573713 Force two-norm initial, final = 59.7667 0.328888 Force max component initial, final = 8.34607 0.034801 Final line search alpha, max atom move = 1 0.034801 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 97.24 Neigh | 0.016575 | 0.016575 | 0.016575 | 0.0 | 1.49 Comm | 0.0069091 | 0.0069091 | 0.0069091 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007075 | | | 0.64 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11284 ave 11284 max 11284 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: 596490 ave 596490 max 596490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596490 Ave neighs/atom = 171.8 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -12252.057 0 -12252.057 -3340.7144 41385.06 59 0 -12252.2 0 -12252.2 94.548346 41282.238 Loop time of 0.059581 on 1 procs for 3 steps with 3472 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12252.0573713 -12252.1972599 -12252.1995749 Force two-norm initial, final = 140.407 0.378274 Force max component initial, final = 112.618 0.123203 Final line search alpha, max atom move = 8.70329e-05 1.07227e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058055 | 0.058055 | 0.058055 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001183 | | | 1.99 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 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: 598044 ave 598044 max 598044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598044 Ave neighs/atom = 172.248 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 7.559 | 7.559 | 7.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12252.2 0 -12252.2 94.548346 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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 | | 2.146e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 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: 598696 ave 598696 max 598696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598696 Ave neighs/atom = 172.435 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) = 7.559 | 7.559 | 7.559 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 -12252.2 -12252.2 43.598178 107.00025 8.8493242 94.548346 94.548346 -0.22519103 288.64881 -4.7785783 2.3065697 1612.025 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299348 ave 299348 max 299348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598696 ave 598696 max 598696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598696 Ave neighs/atom = 172.435 Neighbor list builds = 0 Dangerous builds = 0 3472 -12252.199574853 eV 2.30656968450962 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01