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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 -48.2966 0) to (17.075427 48.2966 5.54) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2909467 5.0838527 5.54 Created 304 atoms using lattice units in orthogonal box = (0 -48.2966 0) to (17.075427 48.2966 5.54) create_atoms CPU = 0.000 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2909467 5.0838527 5.54 Created 306 atoms using lattice units in orthogonal box = (0 -48.2966 0) to (17.075427 48.2966 5.54) create_atoms CPU = 0.000 seconds 306 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 2 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 610 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_912978207512_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2600.0872 0 -2600.0872 277451.5 73 0 -3505.1855 0 -3505.1855 23104.647 Loop time of 0.668752 on 1 procs for 73 steps with 610 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 = -2600.08721855477 -3505.18257454157 -3505.18550085472 Force two-norm initial, final = 2071.2518 0.26737153 Force max component initial, final = 458.10614 0.053338933 Final line search alpha, max atom move = 1 0.053338933 Iterations, force evaluations = 73 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66399 | 0.66399 | 0.66399 | 0.0 | 99.29 Neigh | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.23 Comm | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001346 | | | 0.20 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3538 ave 3538 max 3538 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: 47196 ave 47196 max 47196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47196 Ave neighs/atom = 77.370492 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -3505.1855 0 -3505.1855 23104.647 9137.5105 82 0 -3505.8643 0 -3505.8643 233.43723 9209.2419 Loop time of 0.0585463 on 1 procs for 9 steps with 610 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 = -3505.18550085472 -3505.86154663782 -3505.8642863966 Force two-norm initial, final = 233.09148 2.4708586 Force max component initial, final = 167.45036 1.9197792 Final line search alpha, max atom move = 7.949668e-05 0.00015261607 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057768 | 0.057768 | 0.057768 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015553 | 0.00015553 | 0.00015553 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006226 | | | 1.06 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3723 ave 3723 max 3723 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: 47256 ave 47256 max 47256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47256 Ave neighs/atom = 77.468852 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.7 | 4.7 | 4.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3505.8643 0 -3505.8643 233.43723 Loop time of 7.01e-07 on 1 procs for 0 steps with 610 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3709 ave 3709 max 3709 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: 47184 ave 47184 max 47184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47184 Ave neighs/atom = 77.35082 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.7 | 4.7 | 4.7 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 -3505.8643 -3505.8643 17.102734 97.362379 5.5305353 233.43723 233.43723 160.04587 206.84315 333.42269 2.5593675 334.16962 Loop time of 4.6e-07 on 1 procs for 0 steps with 610 atoms 217.4% 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 | | 4.6e-07 | | |100.00 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3709 ave 3709 max 3709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23592 ave 23592 max 23592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47184 ave 47184 max 47184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47184 Ave neighs/atom = 77.35082 Neighbor list builds = 0 Dangerous builds = 0 610 -3505.8642863966 eV 2.55936751446346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00