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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -37.993418 0.0000000) to (13.431689 37.993418 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8842507 4.3171085 4.0498067 Created 178 atoms create_atoms CPU = 0.000 seconds 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8842507 4.3171085 4.0498067 Created 178 atoms create_atoms CPU = 0.000 seconds 178 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 = 5 24 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 348 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 = 5 24 2 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) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1474.525 0 -1474.525 2746.1436 41 0 -1485.4128 0 -1485.4128 -10218.115 Loop time of 1.02004 on 1 procs for 41 steps with 348 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1474.52495088621 -1485.41147022559 -1485.41276775083 Force two-norm initial, final = 26.179458 0.10065593 Force max component initial, final = 9.1606102 0.014144418 Final line search alpha, max atom move = 1.0000000 0.014144418 Iterations, force evaluations = 41 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 99.67 Neigh | 0.0011152 | 0.0011152 | 0.0011152 | 0.0 | 0.11 Comm | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008359 | | | 0.08 Nlocal: 348.000 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844.00 ave 2844 max 2844 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: 37816.0 ave 37816 max 37816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37816 Ave neighs/atom = 108.66667 Neighbor list builds = 1 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.444 | 4.444 | 4.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1485.4128 0 -1485.4128 -10218.115 4133.3607 45 0 -1485.4967 0 -1485.4967 -475.41735 4109.4982 Loop time of 0.0959925 on 1 procs for 4 steps with 348 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 = -1485.41276775083 -1485.4964379668 -1485.49670962229 Force two-norm initial, final = 40.888123 0.53202455 Force max component initial, final = 30.635284 0.50603228 Final line search alpha, max atom move = 0.00047110339 0.00023839352 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095537 | 0.095537 | 0.095537 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001048 | 0.0001048 | 0.0001048 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003509 | | | 0.37 Nlocal: 348.000 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904.00 ave 2904 max 2904 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: 37904.0 ave 37904 max 37904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37904 Ave neighs/atom = 108.91954 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 = 5 24 2 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) = 4.582 | 4.582 | 4.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1485.4967 0 -1485.4967 -475.41735 Loop time of 2.19999e-06 on 1 procs for 0 steps with 348 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 348.000 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904.00 ave 2904 max 2904 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: 37904.0 ave 37904 max 37904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37904 Ave neighs/atom = 108.91954 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) = 4.582 | 4.582 | 4.582 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 -1485.4967 -1485.4967 13.397631 75.986837 4.0366623 -475.41735 -475.41735 196.78734 -1587.4848 -35.55462 2.2942326 271.9337 Loop time of 2.1e-06 on 1 procs for 0 steps with 348 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 348.000 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18952.0 ave 18952 max 18952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37904.0 ave 37904 max 37904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37904 Ave neighs/atom = 108.91954 Neighbor list builds = 0 Dangerous builds = 0 348 -1485.49670962229 eV 2.29423258935748 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01