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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -32.362278 0.0000000) to (4.0449272 32.362278 2.8601955) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0449272 4.0449272 2.8601955 Created 34 atoms create_atoms CPU = 0.000 seconds 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0449272 4.0449272 2.8601955 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 2 25 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 2 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.367 | 4.367 | 4.367 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.91993 0 -273.91993 -148.75207 1 0 -273.92006 0 -273.92006 -149.47022 Loop time of 0.0055408 on 1 procs for 1 steps with 64 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 = -273.919933083291 -273.919933083291 -273.920056880793 Force two-norm initial, final = 0.065925585 0.021297612 Force max component initial, final = 0.032959523 0.010512375 Final line search alpha, max atom move = 1.0000000 0.010512375 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0054881 | 0.0054881 | 0.0054881 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.02e-05 | | | 0.55 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416.00 ave 1416 max 1416 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: 3712.00 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712 Ave neighs/atom = 58.000000 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) = 4.367 | 4.367 | 4.367 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -273.92006 0 -273.92006 -149.47022 748.81666 2 0 -273.92006 0 -273.92006 -51.072741 748.77319 Loop time of 0.0047765 on 1 procs for 1 steps with 64 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 = -273.920056880793 -273.920056880793 -273.920058453393 Force two-norm initial, final = 0.066149189 0.035859676 Force max component initial, final = 0.058396937 0.028729602 Final line search alpha, max atom move = 0.017124186 0.00049197104 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046936 | 0.0046936 | 0.0046936 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.14e-05 | | | 1.29 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416.00 ave 1416 max 1416 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: 3712.00 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 2 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.92006 0 -273.92006 -51.072741 Loop time of 2e-06 on 1 procs for 0 steps with 64 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416.00 ave 1416 max 1416 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: 3712.00 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712 Ave neighs/atom = 58.000000 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) = 4.505 | 4.505 | 4.505 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 -273.92006 -273.92006 4.0448616 64.724556 2.8600758 -51.072741 -51.072741 61.47275 -206.85456 -7.8364138 2.4769406 2.7599376e-05 Loop time of 2e-06 on 1 procs for 0 steps with 64 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416.00 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1856.00 ave 1856 max 1856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3712.00 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 64 -273.920058453393 eV 2.47694060876086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00