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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -62.503433 0.0000000) to (25.515446 62.503433 8.8388099) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1237071 5.4166514 5.8925399 Created 1205 atoms create_atoms CPU = 0.001 seconds 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1237071 5.4166514 5.8925399 Created 1205 atoms create_atoms CPU = 0.001 seconds 1205 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 ghost atom cutoff = 6 binsize = 3, bins = 9 42 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2376 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 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.160 | 5.160 | 5.160 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10028.902 0 -10028.902 -1624.6543 453 0 -10134.015 0 -10134.015 -16741.038 Loop time of 33.3499 on 1 procs for 453 steps with 2376 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10028.9024342655 -10134.0075995934 -10134.0154926418 Force two-norm initial, final = 32.929369 0.28032536 Force max component initial, final = 5.9871729 0.069214338 Final line search alpha, max atom move = 1.0000000 0.069214338 Iterations, force evaluations = 453 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.206 | 33.206 | 33.206 | 0.0 | 99.57 Neigh | 0.063698 | 0.063698 | 0.063698 | 0.0 | 0.19 Comm | 0.03855 | 0.03855 | 0.03855 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04157 | | | 0.12 Nlocal: 2376.00 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971.00 ave 6971 max 6971 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: 170950.0 ave 170950 max 170950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170950 Ave neighs/atom = 71.948653 Neighbor list builds = 10 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 : 453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.161 | 5.161 | 5.161 Mbytes Step Temp E_pair E_mol TotEng Press Volume 453 0 -10134.015 0 -10134.015 -16741.038 28192.321 479 0 -10145.978 0 -10145.978 8623.5035 27755.292 Loop time of 1.07941 on 1 procs for 26 steps with 2376 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 = -10134.0154926417 -10145.9778529209 -10145.9780109201 Force two-norm initial, final = 981.08512 4.5412087 Force max component initial, final = 978.76281 3.4117214 Final line search alpha, max atom move = 0.0063831151 0.021777410 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011605 | 0.0011605 | 0.0011605 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005801 | | | 0.54 Nlocal: 2376.00 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008.00 ave 7008 max 7008 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: 170290.0 ave 170290 max 170290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170290 Ave neighs/atom = 71.670875 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 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.298 | 5.298 | 5.298 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10145.978 0 -10145.978 8623.5035 Loop time of 2.3e-06 on 1 procs for 0 steps with 2376 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: 2376.00 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6913.00 ave 6913 max 6913 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: 171426.0 ave 171426 max 171426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171426 Ave neighs/atom = 72.148990 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) = 5.298 | 5.298 | 5.298 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 -10145.978 -10145.978 24.886635 125.00687 8.9216619 8623.5035 8623.5035 192.08839 25512.764 165.65787 2.3259113 9764.6345 Loop time of 2.79999e-06 on 1 procs for 0 steps with 2376 atoms 250.0% 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 | | 2.8e-06 | | |100.00 Nlocal: 2376.00 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6913.00 ave 6913 max 6913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85713.0 ave 85713 max 85713 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171426.0 ave 171426 max 171426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171426 Ave neighs/atom = 72.148990 Neighbor list builds = 0 Dangerous builds = 0 2376 -10145.9780109201 eV 2.32591131774715 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34