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 = 3.52 3.52 3.52 Created orthogonal box = (0 -53.6186 0) to (26.8075 53.6186 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62199 4.62199 3.52 Created 466 atoms create_atoms CPU = 0.000257969 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62199 4.62199 3.52 Created 466 atoms create_atoms CPU = 0.000133991 secs 466 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 = 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 920 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 = 8 29 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) = 5.02 | 5.02 | 5.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4061.3882 0 -4061.3882 6423.6819 28 0 -4078.2757 0 -4078.2757 -3057.695 Loop time of 0.214623 on 1 procs for 28 steps with 920 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4061.38818555 -4078.27262901 -4078.27574584 Force two-norm initial, final = 42.4511 0.215219 Force max component initial, final = 10.8813 0.0543035 Final line search alpha, max atom move = 1 0.0543035 Iterations, force evaluations = 28 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20638 | 0.20638 | 0.20638 | 0.0 | 96.16 Neigh | 0.0041649 | 0.0041649 | 0.0041649 | 0.0 | 1.94 Comm | 0.0027556 | 0.0027556 | 0.0027556 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001327 | | | 0.62 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 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: 160080 ave 160080 max 160080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160080 Ave neighs/atom = 174 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) = 5.02 | 5.02 | 5.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -4078.2757 0 -4078.2757 -3057.695 10119.169 30 0 -4078.298 0 -4078.298 283.60266 10100.272 Loop time of 0.0177679 on 1 procs for 2 steps with 920 atoms 112.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4078.27574584 -4078.29791873 -4078.29798636 Force two-norm initial, final = 33.8885 0.892468 Force max component initial, final = 26.4068 0.798727 Final line search alpha, max atom move = 0.000887601 0.000708951 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017028 | 0.017028 | 0.017028 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005448 | | | 3.07 Nlocal: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 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: 160064 ave 160064 max 160064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160064 Ave neighs/atom = 173.983 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 = 8 29 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4078.298 0 -4078.298 283.60266 Loop time of 9.53674e-07 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 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: 160104 ave 160104 max 160104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160104 Ave neighs/atom = 174.026 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) = 5.158 | 5.158 | 5.158 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 -4078.298 -4078.298 26.777996 107.23716 3.5173024 283.60266 283.60266 52.605385 671.60004 126.60256 2.2496705 416.16293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 920 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: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80052 ave 80052 max 80052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160104 ave 160104 max 160104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160104 Ave neighs/atom = 174.026 Neighbor list builds = 0 Dangerous builds = 0 920 -4044.76194713247 eV 2.24967046509652 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00