LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -46.6067 0) to (32.9533 46.6067 5.14645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62618 6.25163 5.14645 Created 659 atoms create_atoms CPU = 0.000652075 secs 659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62618 6.25163 5.14645 Created 659 atoms create_atoms CPU = 0.000504971 secs 659 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 20 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1296 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.301 | 6.301 | 6.301 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4220.2039 0 -4220.2039 -2029.4418 57 0 -4239.4163 0 -4239.4163 -11588.677 Loop time of 0.996271 on 1 procs for 57 steps with 1296 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 = -4220.20387981 -4239.4120979 -4239.41628984 Force two-norm initial, final = 13.5759 0.17019 Force max component initial, final = 3.04608 0.0109257 Final line search alpha, max atom move = 1 0.0109257 Iterations, force evaluations = 57 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97926 | 0.97926 | 0.97926 | 0.0 | 98.29 Neigh | 0.0075729 | 0.0075729 | 0.0075729 | 0.0 | 0.76 Comm | 0.0063596 | 0.0063596 | 0.0063596 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003082 | | | 0.31 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10409 ave 10409 max 10409 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: 409492 ave 409492 max 409492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409492 Ave neighs/atom = 315.966 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4239.4163 0 -4239.4163 -11588.677 15808.302 62 0 -4239.7077 0 -4239.7077 -3378.1255 15719.45 Loop time of 0.0751798 on 1 procs for 5 steps with 1296 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 = -4239.41628984 -4239.70414704 -4239.70774581 Force two-norm initial, final = 136.401 0.240532 Force max component initial, final = 110.092 0.058978 Final line search alpha, max atom move = 9.71042e-05 5.72702e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073577 | 0.073577 | 0.073577 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001171 | | | 1.56 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10481 ave 10481 max 10481 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: 410104 ave 410104 max 410104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410104 Ave neighs/atom = 316.438 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.444 | 6.444 | 6.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4239.7077 0 -4239.7077 -3378.1255 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1296 atoms 157.3% 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10491 ave 10491 max 10491 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: 410512 ave 410512 max 410512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410512 Ave neighs/atom = 316.753 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) = 6.444 | 6.444 | 6.444 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 -4239.7077 -4239.7077 32.811365 93.213393 5.139664 -3378.1255 -3378.1255 5.9853318 -10140.672 0.31063569 2.3418313 667.72064 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1296 atoms 139.8% 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10491 ave 10491 max 10491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205256 ave 205256 max 205256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 410512 ave 410512 max 410512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410512 Ave neighs/atom = 316.753 Neighbor list builds = 0 Dangerous builds = 0 1296 -4239.70774580877 eV 2.34183134220546 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01