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 = 3.8903558 3.8903558 3.8903558 Created orthogonal box = (0 -67.38294 0) to (27.50897 67.38294 9.5293867) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6021528 5.8398548 6.3529245 Created 1195 atoms using lattice units in orthogonal box = (0 -67.38294 0) to (27.50897 67.38294 9.5293867) create_atoms CPU = 0.001 seconds 1195 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6021528 5.8398548 6.3529245 Created 1203 atoms using lattice units in orthogonal box = (0 -67.38294 0) to (27.50897 67.38294 9.5293867) create_atoms CPU = 0.001 seconds 1203 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 7 34 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 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2398 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_993644691224_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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9037.5605 0 -9037.5605 33593.077 84 0 -9354.5915 0 -9354.5915 5548.0471 Loop time of 1.19684 on 1 procs for 84 steps with 2398 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 = -9037.56049825382 -9354.58309276351 -9354.59149025548 Force two-norm initial, final = 325.18107 0.29609934 Force max component initial, final = 60.85684 0.041405407 Final line search alpha, max atom move = 1 0.041405407 Iterations, force evaluations = 84 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 96.28 Neigh | 0.033588 | 0.033588 | 0.033588 | 0.0 | 2.81 Comm | 0.0054399 | 0.0054399 | 0.0054399 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005541 | | | 0.46 Nlocal: 2398 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9226 ave 9226 max 9226 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: 342070 ave 342070 max 342070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342070 Ave neighs/atom = 142.64804 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.086 | 6.086 | 6.086 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -9354.5915 0 -9354.5915 5548.0471 35328.014 89 0 -9355.0309 0 -9355.0309 -492.70206 35437.391 Loop time of 0.052887 on 1 procs for 5 steps with 2398 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 = -9354.59149025542 -9355.02470550546 -9355.03094251703 Force two-norm initial, final = 243.19926 20.290376 Force max component initial, final = 219.79319 15.337128 Final line search alpha, max atom move = 4.7402797e-05 0.00072702277 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051643 | 0.051643 | 0.051643 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002217 | 0.0002217 | 0.0002217 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001022 | | | 1.93 Nlocal: 2398 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9039 ave 9039 max 9039 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: 341402 ave 341402 max 341402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341402 Ave neighs/atom = 142.36947 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 6.328 | 6.328 | 6.328 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9355.0309 0 -9355.0309 -492.70206 Loop time of 5.71e-07 on 1 procs for 0 steps with 2398 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 2398 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9010 ave 9010 max 9010 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: 340980 ave 340980 max 340980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340980 Ave neighs/atom = 142.19349 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 6.328 | 6.328 | 6.328 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 -9355.0309 -9355.0309 27.494883 135.37966 9.5204273 -492.70206 -492.70206 -554.27279 -231.07125 -692.76214 2.583138 1420.3498 Loop time of 5.11e-07 on 1 procs for 0 steps with 2398 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 2398 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9010 ave 9010 max 9010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170490 ave 170490 max 170490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340980 ave 340980 max 340980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340980 Ave neighs/atom = 142.19349 Neighbor list builds = 0 Dangerous builds = 0 2398 -9355.03094251703 eV 2.58313798898178 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01