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 -68.2099 0) to (34.1031 68.2099 3.61493) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98136 4.98136 3.61493 Created 714 atoms create_atoms CPU = 0.000352144 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98136 4.98136 3.61493 Created 714 atoms create_atoms CPU = 0.000230074 secs 714 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 = 9 36 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1420 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 = 9 36 1 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) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4978.8981 0 -4978.8981 10224.814 27 0 -5014.0641 0 -5014.0641 226.97943 Loop time of 0.19676 on 1 procs for 27 steps with 1420 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4978.898118 -5014.05974311 -5014.06414396 Force two-norm initial, final = 47.9939 0.198162 Force max component initial, final = 11.5158 0.045541 Final line search alpha, max atom move = 1 0.045541 Iterations, force evaluations = 27 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18568 | 0.18568 | 0.18568 | 0.0 | 94.37 Neigh | 0.0065019 | 0.0065019 | 0.0065019 | 0.0 | 3.30 Comm | 0.0029719 | 0.0029719 | 0.0029719 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001602 | | | 0.81 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11102 ave 11102 max 11102 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: 200924 ave 200924 max 200924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200924 Ave neighs/atom = 141.496 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -5014.0641 0 -5014.0641 226.97943 16817.867 29 0 -5014.0767 0 -5014.0767 176.38279 16818.411 Loop time of 0.0142388 on 1 procs for 2 steps with 1420 atoms 140.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5014.06414396 -5014.07287874 -5014.07671818 Force two-norm initial, final = 14.4041 2.58066 Force max component initial, final = 13.1226 2.49634 Final line search alpha, max atom move = 7.27687e-05 0.000181655 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013495 | 0.013495 | 0.013495 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005436 | | | 3.82 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11107 ave 11107 max 11107 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: 200856 ave 200856 max 200856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200856 Ave neighs/atom = 141.448 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 = 9 36 1 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) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5014.0767 0 -5014.0767 176.38279 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11107 ave 11107 max 11107 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: 200916 ave 200916 max 200916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200916 Ave neighs/atom = 141.49 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) = 5.66 | 5.66 | 5.66 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 -5014.0767 -5014.0767 34.062554 136.41977 3.6193487 176.38279 176.38279 -237.52633 825.90213 -59.227436 2.2878559 412.55087 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11107 ave 11107 max 11107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100458 ave 100458 max 100458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200916 ave 200916 max 200916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200916 Ave neighs/atom = 141.49 Neighbor list builds = 0 Dangerous builds = 0 1420 -5014.083818181 eV 2.2878559380104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00