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 = 3.61493 3.61493 3.61493 Created orthogonal box = (0 -58.7392 0) to (20.7662 58.7392 5.11228) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6635 4.44967 5.11228 Created 530 atoms create_atoms CPU = 0.000331879 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6635 4.44967 5.11228 Created 530 atoms create_atoms CPU = 0.000229836 secs 530 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 31 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3676.9366 0 -3676.9366 15091.327 28 0 -3714.1399 0 -3714.1399 -1107.6481 Loop time of 0.164272 on 1 procs for 28 steps with 1052 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3676.93658555 -3714.13643797 -3714.13992227 Force two-norm initial, final = 51.3088 0.192273 Force max component initial, final = 13.95 0.0264649 Final line search alpha, max atom move = 1 0.0264649 Iterations, force evaluations = 28 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15708 | 0.15708 | 0.15708 | 0.0 | 95.62 Neigh | 0.0033391 | 0.0033391 | 0.0033391 | 0.0 | 2.03 Comm | 0.0024335 | 0.0024335 | 0.0024335 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001422 | | | 0.87 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 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: 149508 ave 149508 max 149508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149508 Ave neighs/atom = 142.118 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -3714.1399 0 -3714.1399 -1107.6481 12471.783 29 0 -3714.1428 0 -3714.1428 -498.14202 12466.284 Loop time of 0.00944304 on 1 procs for 1 steps with 1052 atoms 105.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3714.13992227 -3714.13992227 -3714.14280535 Force two-norm initial, final = 9.12358 3.03701 Force max component initial, final = 8.79548 2.92504 Final line search alpha, max atom move = 0.000113695 0.000332562 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008981 | 0.008981 | 0.008981 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003393 | | | 3.59 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 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: 149536 ave 149536 max 149536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149536 Ave neighs/atom = 142.144 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.191 | 5.191 | 5.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3714.1428 0 -3714.1428 -498.14202 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 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: 149576 ave 149576 max 149576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149576 Ave neighs/atom = 142.183 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) = 5.191 | 5.191 | 5.191 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 -3714.1428 -3714.1428 20.769633 117.47839 5.1091681 -498.14202 -498.14202 375.99157 -1972.435 102.01735 2.3949474 284.04164 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74788 ave 74788 max 74788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149576 ave 149576 max 149576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149576 Ave neighs/atom = 142.183 Neighbor list builds = 0 Dangerous builds = 0 1052 -3714.14806535395 eV 2.39494737175327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00