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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -32.401448 0.0000000) to (4.9600000 32.401448 7.0144993) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9600000 4.0498230 4.6763329 Created 102 atoms create_atoms CPU = 0.000 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9600000 4.0498230 4.6763329 Created 102 atoms create_atoms CPU = 0.000 seconds 102 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 24 3 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 192 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -823.67954 0 -823.67954 -151.73304 1 0 -823.67985 0 -823.67985 -152.55093 Loop time of 0.0182818 on 1 procs for 1 steps with 192 atoms 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.679541886879 -823.679541886879 -823.679849866962 Force two-norm initial, final = 0.084258894 0.026634577 Force max component initial, final = 0.024195045 0.0074906160 Final line search alpha, max atom move = 1.0000000 0.0074906160 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017985 | 0.017985 | 0.017985 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002395 | 0.0002395 | 0.0002395 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-05 | | | 0.31 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1654.00 ave 1654 max 1654 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -823.67985 0 -823.67985 -152.55093 2254.617 2 0 -823.67985 0 -823.67985 -74.608992 2254.5153 Loop time of 0.0186467 on 1 procs for 1 steps with 192 atoms 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.679849866964 -823.679849866964 -823.679852866132 Force two-norm initial, final = 0.18426226 0.030329062 Force max component initial, final = 0.14245777 0.013024529 Final line search alpha, max atom move = 0.0070196241 9.1427298e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018498 | 0.018498 | 0.018498 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001146 | | | 0.61 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1654.00 ave 1654 max 1654 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -823.67985 0 -823.67985 -74.608992 Loop time of 2.30013e-06 on 1 procs for 0 steps with 192 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1654.00 ave 1654 max 1654 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: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 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) = 4.544 | 4.544 | 4.544 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 -823.67985 -823.67985 4.9599007 64.802896 7.0143235 -74.608992 -74.608992 9.2557262 -228.46268 -4.620019 2.4799393 6.0906952e-05 Loop time of 4.20003e-06 on 1 procs for 0 steps with 192 atoms 119.0% 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 | | 4.2e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5568.00 ave 5568 max 5568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11136.0 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11136 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 192 -823.679852866132 eV 2.47993925935947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00