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 -65.0736 0) to (46.0114 65.0736 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1299 atoms create_atoms CPU = 0.00101995 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1299 atoms create_atoms CPU = 0.000870943 secs 1299 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 34 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2580 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9064.5504 0 -9064.5504 5604.428 86 0 -9113.9649 0 -9113.9649 -3477.9437 Loop time of 1.25088 on 1 procs for 86 steps with 2580 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 = -9064.55040754 -9113.95629023 -9113.96486226 Force two-norm initial, final = 53.7771 0.279889 Force max component initial, final = 12.7115 0.0321421 Final line search alpha, max atom move = 1 0.0321421 Iterations, force evaluations = 86 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 96.52 Neigh | 0.021823 | 0.021823 | 0.021823 | 0.0 | 1.74 Comm | 0.012929 | 0.012929 | 0.012929 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008798 | | | 0.70 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12812 ave 12812 max 12812 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: 423374 ave 423374 max 423374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423374 Ave neighs/atom = 164.098 Neighbor list builds = 2 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -9113.9649 0 -9113.9649 -3477.9437 30614.283 88 0 -9114.0015 0 -9114.0015 -2265.0691 30587.169 Loop time of 0.03601 on 1 procs for 2 steps with 2580 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9113.96486226 -9113.99565044 -9114.0014755 Force two-norm initial, final = 54.0681 6.51035 Force max component initial, final = 53.6334 5.67929 Final line search alpha, max atom move = 6.11136e-05 0.000347082 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034745 | 0.034745 | 0.034745 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009618 | | | 2.67 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12804 ave 12804 max 12804 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: 424912 ave 424912 max 424912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424912 Ave neighs/atom = 164.695 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.671 | 6.671 | 6.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9114.0015 0 -9114.0015 -2265.0691 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2580 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12804 ave 12804 max 12804 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: 426288 ave 426288 max 426288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426288 Ave neighs/atom = 165.228 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) = 6.671 | 6.671 | 6.671 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 -9114.0015 -9114.0015 46.030634 130.14724 5.1057245 -2265.0691 -2265.0691 -166.12145 -6331.9884 -297.0976 2.3642349 1236.0585 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2580 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12804 ave 12804 max 12804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213144 ave 213144 max 213144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426288 ave 426288 max 426288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426288 Ave neighs/atom = 165.228 Neighbor list builds = 0 Dangerous builds = 0 2580 -9114.00147550133 eV 2.36423486253022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01