LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -30.299260 0.0000000) to (37.105326 30.299260 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7224960 4.4067449 4.7171386 Created 663 atoms using lattice units in orthogonal box = (0.0000000 -30.299260 0.0000000) to (37.105326 30.299260 7.0757080) create_atoms CPU = 0.001 seconds 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7224960 4.4067449 4.7171386 Created 663 atoms using lattice units in orthogonal box = (0.0000000 -30.299260 0.0000000) to (37.105326 30.299260 7.0757080) create_atoms CPU = 0.001 seconds 663 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 = 14 23 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 9 atoms, new total = 1317 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_608695023236_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 14 23 3 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) = 5.351 | 5.351 | 5.351 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5304.3352 0 -5304.3352 33908.35 42 0 -5455.8531 0 -5455.8531 4574.2421 Loop time of 7.74282 on 1 procs for 42 steps with 1317 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 = -5304.33524421111 -5455.84848223623 -5455.8531382503 Force two-norm initial, final = 157.19743 0.29930452 Force max component initial, final = 22.720265 0.069953212 Final line search alpha, max atom move = 0.54796834 0.038332145 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7334 | 7.7334 | 7.7334 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036089 | 0.0036089 | 0.0036089 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005802 | | | 0.07 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 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: 75648.0 ave 75648 max 75648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75648 Ave neighs/atom = 57.439636 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 14 23 3 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.350 | 5.350 | 5.350 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -5455.8531 0 -5455.8531 4574.2421 15909.926 44 0 -5455.8603 0 -5455.8603 6021.516 15897.488 Loop time of 0.425409 on 1 procs for 2 steps with 1317 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 = -5455.8531382503 -5455.86017288935 -5455.86028906092 Force two-norm initial, final = 24.370402 0.31868546 Force max component initial, final = 20.386135 0.070142043 Final line search alpha, max atom move = 0.00055639378 3.9026597e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42437 | 0.42437 | 0.42437 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016423 | 0.00016423 | 0.00016423 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008711 | | | 0.20 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3906.00 ave 3906 max 3906 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: 75398.0 ave 75398 max 75398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75398 Ave neighs/atom = 57.249810 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 = 14 23 3 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.488 | 5.488 | 5.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5455.8603 0 -5455.8603 6021.516 Loop time of 1.795e-06 on 1 procs for 0 steps with 1317 atoms 167.1% 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 | | 1.795e-06 | | |100.00 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3911.00 ave 3911 max 3911 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: 75406.0 ave 75406 max 75406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75406 Ave neighs/atom = 57.255885 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 = 14 23 3 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.488 | 5.488 | 5.488 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 -5455.8603 -5455.8603 37.096515 60.59852 7.0718553 6021.516 6021.516 -5.7155994 18069.845 0.41890395 2.2479058 1215.3555 Loop time of 1.648e-06 on 1 procs for 0 steps with 1317 atoms 182.0% 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 | | 1.648e-06 | | |100.00 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3911.00 ave 3911 max 3911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37703.0 ave 37703 max 37703 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75406.0 ave 75406 max 75406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75406 Ave neighs/atom = 57.255885 Neighbor list builds = 0 Dangerous builds = 0 1317 -5455.86028906092 eV 2.24790581053096 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08