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 = 3.48714 3.48714 3.48714 Created orthogonal box = (0 -54.4744 0) to (27.2355 54.4744 3.48714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91131 4.91131 3.48714 Created 490 atoms create_atoms CPU = 0.000291109 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91131 4.91131 3.48714 Created 490 atoms create_atoms CPU = 0.000161886 secs 490 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 29 1 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 974 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4254.0493 0 -4254.0493 30724.702 93 0 -4327.0209 0 -4327.0209 1308.4122 Loop time of 1.80162 on 1 procs for 93 steps with 974 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4254.04928308 -4327.01740124 -4327.0209163 Force two-norm initial, final = 65.3657 0.284483 Force max component initial, final = 18.6036 0.0696889 Final line search alpha, max atom move = 1 0.0696889 Iterations, force evaluations = 93 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7782 | 1.7782 | 1.7782 | 0.0 | 98.70 Neigh | 0.0090721 | 0.0090721 | 0.0090721 | 0.0 | 0.50 Comm | 0.009681 | 0.009681 | 0.009681 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004653 | | | 0.26 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8527 ave 8527 max 8527 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: 170896 ave 170896 max 170896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170896 Ave neighs/atom = 175.458 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4327.0209 0 -4327.0209 1308.4122 10347.307 96 0 -4327.065 0 -4327.065 -275.86924 10356.436 Loop time of 0.0413818 on 1 procs for 3 steps with 974 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4327.0209163 -4327.06206126 -4327.06503275 Force two-norm initial, final = 26.6608 1.35393 Force max component initial, final = 22.6161 1.13016 Final line search alpha, max atom move = 0.000167001 0.000188738 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040657 | 0.040657 | 0.040657 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005157 | | | 1.25 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 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: 170872 ave 170872 max 170872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170872 Ave neighs/atom = 175.433 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.174 | 5.174 | 5.174 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4327.065 0 -4327.065 -275.86924 Loop time of 1.90735e-06 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8543 ave 8543 max 8543 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: 170916 ave 170916 max 170916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170916 Ave neighs/atom = 175.478 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) = 5.174 | 5.174 | 5.174 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 -4327.065 -4327.065 27.185577 108.94884 3.4966259 -275.86924 -275.86924 -174.51913 -546.63892 -106.44967 2.2405249 147.61302 Loop time of 1.90735e-06 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8543 ave 8543 max 8543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85458 ave 85458 max 85458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170916 ave 170916 max 170916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170916 Ave neighs/atom = 175.478 Neighbor list builds = 0 Dangerous builds = 0 974 -4327.06503275174 eV 2.24052486914071 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01