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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -48.5379 0) to (17.1594 48.5379 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23979 5.51525 5.17376 Created 358 atoms create_atoms CPU = 0.00032711 secs 358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23979 5.51525 5.17376 Created 358 atoms create_atoms CPU = 0.000206947 secs 358 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 23 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 686 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2642.7645 0 -2642.7645 -6877.916 367 0 -2691.6043 0 -2691.6043 -87112.415 Loop time of 2.41046 on 1 procs for 367 steps with 686 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2642.76450853 -2691.6016577 -2691.60427739 Force two-norm initial, final = 4.59452 0.149057 Force max component initial, final = 1.32456 0.0128786 Final line search alpha, max atom move = 1 0.0128786 Iterations, force evaluations = 367 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3457 | 2.3457 | 2.3457 | 0.0 | 97.31 Neigh | 0.023979 | 0.023979 | 0.023979 | 0.0 | 0.99 Comm | 0.027029 | 0.027029 | 0.027029 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01379 | | | 0.57 Nlocal: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6220 ave 6220 max 6220 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: 135722 ave 135722 max 135722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135722 Ave neighs/atom = 197.845 Neighbor list builds = 7 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 : 367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 367 0 -2691.6043 0 -2691.6043 -87112.415 8618.2691 422 0 -2719.0759 0 -2719.0759 17556.782 7959.1472 Loop time of 0.240794 on 1 procs for 55 steps with 686 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2691.60427739 -2719.07389641 -2719.07590084 Force two-norm initial, final = 912.158 4.48106 Force max component initial, final = 661.101 1.90304 Final line search alpha, max atom move = 0.000187899 0.00035758 Iterations, force evaluations = 55 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23157 | 0.23157 | 0.23157 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007098 | | | 2.95 Nlocal: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 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: 134880 ave 134880 max 134880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134880 Ave neighs/atom = 196.618 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.122 | 5.122 | 5.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2719.0759 0 -2719.0759 17556.782 Loop time of 1.90735e-06 on 1 procs for 0 steps with 686 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: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6462 ave 6462 max 6462 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: 151940 ave 151940 max 151940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151940 Ave neighs/atom = 221.487 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) = 5.122 | 5.122 | 5.122 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 -2719.0759 -2719.0759 16.514157 97.075719 4.9647745 17556.782 17556.782 241.1497 52061.589 367.60824 2.3519442 1524.495 Loop time of 2.14577e-06 on 1 procs for 0 steps with 686 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: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6462 ave 6462 max 6462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75970 ave 75970 max 75970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151940 ave 151940 max 151940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151940 Ave neighs/atom = 221.487 Neighbor list builds = 0 Dangerous builds = 0 686 -2719.07590083965 eV 2.35194421745121 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02