LAMMPS (24 Dec 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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -32.258210 0.0000000) to (4.0319198 32.258210 2.8509979) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0319198 4.0319198 2.8509979 Created 34 atoms create_atoms CPU = 0.000 seconds 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0319198 4.0319198 2.8509979 Created 34 atoms create_atoms CPU = 0.000 seconds 34 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 20 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 64 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.91983 0 -273.91983 -145.87376 1 0 -273.91992 0 -273.91992 -146.53912 Loop time of 0.0028786 on 1 procs for 1 steps with 64 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -273.919826466318 -273.919826466318 -273.919923431102 Force two-norm initial, final = 0.047044718 0.014745779 Force max component initial, final = 0.023426874 0.0070811535 Final line search alpha, max atom move = 1.0000000 0.0070811535 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002814 | 0.002814 | 0.002814 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.32e-05 | | | 1.15 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168.00 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -273.91992 0 -273.91992 -146.53912 741.61591 2 0 -273.91992 0 -273.91992 -51.192549 741.57343 Loop time of 0.0030006 on 1 procs for 1 steps with 64 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 = -273.919923431102 -273.919923431102 -273.919924898161 Force two-norm initial, final = 0.064905390 0.030445803 Force max component initial, final = 0.058342902 0.025637982 Final line search alpha, max atom move = 0.017140046 0.00043943618 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0028872 | 0.0028872 | 0.0028872 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.2e-05 | | | 2.73 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168.00 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112.00000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.91992 0 -273.91992 -51.192549 Loop time of 2.5999e-06 on 1 procs for 0 steps with 64 atoms 115.4% 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 | | 2.6e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168.00 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112.00000 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) = 4.526 | 4.526 | 4.526 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 -273.91992 -273.91992 4.0318519 64.51642 2.8508826 -51.192549 -51.192549 55.390172 -193.11972 -15.848095 2.4689756 1.9439044e-05 Loop time of 2.60002e-06 on 1 procs for 0 steps with 64 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3584.00 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168.00 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 64 -273.919924898161 eV 2.46897556510271 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00