LAMMPS (23 Jun 2022) 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 = 3.8733649 3.8733649 3.8733649 Created orthogonal box = (0 -60.997811 0) to (37.353378 60.997811 9.4877675) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0247384 5.903014 6.3251783 Created 1488 atoms using lattice units in orthogonal box = (0 -60.997811 0) to (37.353378 60.997811 9.4877675) create_atoms CPU = 0.001 seconds 1488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0247384 5.903014 6.3251783 Created 1494 atoms using lattice units in orthogonal box = (0 -60.997811 0) to (37.353378 60.997811 9.4877675) create_atoms CPU = 0.001 seconds 1494 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 30 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 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 2970 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_532072268679_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.94 | 6.94 | 6.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8996.8145 0 -8996.8145 164140.3 109 0 -11586.23 0 -11586.23 3633.9933 Loop time of 2.26788 on 1 procs for 109 steps with 2970 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8996.81447172035 -11586.2203958187 -11586.2303593557 Force two-norm initial, final = 4177.2393 0.30934611 Force max component initial, final = 611.3132 0.043522875 Final line search alpha, max atom move = 1 0.043522875 Iterations, force evaluations = 109 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2044 | 2.2044 | 2.2044 | 0.0 | 97.20 Neigh | 0.047415 | 0.047415 | 0.047415 | 0.0 | 2.09 Comm | 0.0076868 | 0.0076868 | 0.0076868 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008424 | | | 0.37 Nlocal: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10807 ave 10807 max 10807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518534 ave 518534 max 518534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518534 Ave neighs/atom = 174.59057 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.942 | 6.942 | 6.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -11586.23 0 -11586.23 3633.9933 43235.269 112 0 -11586.401 0 -11586.401 -234.13789 43320.373 Loop time of 0.0547484 on 1 procs for 3 steps with 2970 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11586.2303593555 -11586.3990420593 -11586.4013856009 Force two-norm initial, final = 186.9999 11.542169 Force max component initial, final = 144.20479 7.926125 Final line search alpha, max atom move = 7.5601601e-05 0.00059922774 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053745 | 0.053745 | 0.053745 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018554 | 0.00018554 | 0.00018554 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008176 | | | 1.49 Nlocal: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10868 ave 10868 max 10868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518502 ave 518502 max 518502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518502 Ave neighs/atom = 174.5798 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.204 | 7.204 | 7.204 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11586.401 0 -11586.401 -234.13789 Loop time of 5.41e-07 on 1 procs for 0 steps with 2970 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10874 ave 10874 max 10874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518304 ave 518304 max 518304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518304 Ave neighs/atom = 174.51313 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.204 | 7.204 | 7.204 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 -11586.401 -11586.401 37.387724 122.23126 9.4794 -234.13789 -234.13789 -283.77062 -125.75886 -292.88417 2.4470901 1231.1118 Loop time of 6.51e-07 on 1 procs for 0 steps with 2970 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10874 ave 10874 max 10874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259152 ave 259152 max 259152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518304 ave 518304 max 518304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518304 Ave neighs/atom = 174.51313 Neighbor list builds = 0 Dangerous builds = 0 2970 -10521.9063615909 eV 2.44709011411812 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02