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 = 3.6284291 3.6284291 3.6284291 Created orthogonal box = (0.0000000 -38.055285 0.0000000) to (46.608015 38.055285 8.8877998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9319292 5.5353142 5.9251998 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -38.055285 0.0000000) to (46.608015 38.055285 8.8877998) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9319292 5.5353142 5.9251998 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -38.055285 0.0000000) to (46.608015 38.055285 8.8877998) create_atoms CPU = 0.002 seconds 1321 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 21 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 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2612 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_650279905230_005#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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 6.044 | 6.044 | 6.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9751.4627 0 -9751.4627 95891.976 780 0 -11063.018 0 -11063.018 -40834.594 Loop time of 28.7938 on 1 procs for 780 steps with 2612 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9751.46270062019 -11063.0082295608 -11063.0180093374 Force two-norm initial, final = 1554.9772 0.32983090 Force max component initial, final = 282.59922 0.048945913 Final line search alpha, max atom move = 1.0000000 0.048945913 Iterations, force evaluations = 780 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.654 | 27.654 | 27.654 | 0.0 | 96.04 Neigh | 0.85187 | 0.85187 | 0.85187 | 0.0 | 2.96 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1692 | | | 0.59 Nlocal: 2612.00 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8558.00 ave 8558 max 8558 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: 387200.0 ave 387200 max 387200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387200 Ave neighs/atom = 148.23890 Neighbor list builds = 31 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 780 0 -11063.018 0 -11063.018 -40834.594 31528.248 841 0 -11147.051 0 -11147.051 1671.9504 30744.769 Loop time of 1.29784 on 1 procs for 61 steps with 2612 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 = -11063.0180093376 -11147.0471801347 -11147.0505145715 Force two-norm initial, final = 2482.0615 57.113930 Force max component initial, final = 1859.5983 36.224914 Final line search alpha, max atom move = 3.2815351e-05 0.0011887333 Iterations, force evaluations = 61 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1768 | 1.1768 | 1.1768 | 0.0 | 90.67 Neigh | 0.082962 | 0.082962 | 0.082962 | 0.0 | 6.39 Comm | 0.005157 | 0.005157 | 0.005157 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03295 | | | 2.54 Nlocal: 2612.00 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8427.00 ave 8427 max 8427 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: 414642.0 ave 414642 max 414642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414642 Ave neighs/atom = 158.74502 Neighbor list builds = 3 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.562 | 6.562 | 6.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11147.051 0 -11147.051 1671.9504 Loop time of 3.937e-06 on 1 procs for 0 steps with 2612 atoms 203.2% 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 | | 3.937e-06 | | |100.00 Nlocal: 2612.00 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8427.00 ave 8427 max 8427 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: 413800.0 ave 413800 max 413800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413800 Ave neighs/atom = 158.42266 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.562 | 6.562 | 6.562 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 -11147.051 -11147.051 44.660532 73.706383 9.3399001 1671.9504 1671.9504 1793.392 1828.128 1394.3313 2.3304982 3201.0955 Loop time of 2.492e-06 on 1 procs for 0 steps with 2612 atoms 280.9% 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 | | 2.492e-06 | | |100.00 Nlocal: 2612.00 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8427.00 ave 8427 max 8427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206900.0 ave 206900 max 206900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413800.0 ave 413800 max 413800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413800 Ave neighs/atom = 158.42266 Neighbor list builds = 0 Dangerous builds = 0 2612 -11147.0498918222 eV 2.33049822972079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30