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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0 -40.17596 0) to (20.08798 40.17596 3.3024436) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8004286 3.8004286 3.3024436 Created 148 atoms using lattice units in orthogonal box = (0 -40.17596 0) to (20.08798 40.17596 3.3024436) create_atoms CPU = 0.001 seconds 148 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8004286 3.8004286 3.3024436 Created 149 atoms using lattice units in orthogonal box = (0 -40.17596 0) to (20.08798 40.17596 3.3024436) create_atoms CPU = 0.001 seconds 149 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 297 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_072689718616_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2150.3505 0 -2150.3505 39976.615 26 0 -2207.0359 0 -2207.0359 15492.853 Loop time of 0.974632 on 1 procs for 26 steps with 297 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 = -2150.35048479719 -2207.03399607815 -2207.03590621275 Force two-norm initial, final = 92.384851 0.14723407 Force max component initial, final = 36.732476 0.021288182 Final line search alpha, max atom move = 1 0.021288182 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96936 | 0.96936 | 0.96936 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027221 | 0.0027221 | 0.0027221 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002552 | | | 0.26 Nlocal: 297 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2286 ave 2286 max 2286 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: 17482 ave 17482 max 17482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17482 Ave neighs/atom = 58.861953 Neighbor list builds = 0 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2207.0359 0 -2207.0359 15492.853 5330.4997 41 0 -2207.7672 0 -2207.7672 8.420164 5372.0843 Loop time of 0.382743 on 1 procs for 15 steps with 297 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 = -2207.03590621275 -2207.76539260293 -2207.76715039681 Force two-norm initial, final = 113.16031 0.53247731 Force max component initial, final = 105.83804 0.12512398 Final line search alpha, max atom move = 0.00033093036 4.1407325e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37461 | 0.37461 | 0.37461 | 0.0 | 97.87 Neigh | 0.0033271 | 0.0033271 | 0.0033271 | 0.0 | 0.87 Comm | 0.0011116 | 0.0011116 | 0.0011116 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003696 | | | 0.97 Nlocal: 297 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844 ave 2844 max 2844 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: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 60.936027 Neighbor list builds = 1 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2207.7672 0 -2207.7672 8.420164 Loop time of 8.249e-06 on 1 procs for 0 steps with 297 atoms 181.8% 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 | | 8.249e-06 | | |100.00 Nlocal: 297 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844 ave 2844 max 2844 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: 18092 ave 18092 max 18092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18092 Ave neighs/atom = 60.915825 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.601 | 4.601 | 4.601 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 -2207.7672 -2207.7672 20.087756 81.534232 3.2799816 8.420164 8.420164 -10.741932 -1.0608776 37.063301 2.6858893 208.46515 Loop time of 6.746e-06 on 1 procs for 0 steps with 297 atoms 266.8% 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 | | 6.746e-06 | | |100.00 Nlocal: 297 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9046 ave 9046 max 9046 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18092 ave 18092 max 18092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18092 Ave neighs/atom = 60.915825 Neighbor list builds = 0 Dangerous builds = 0 297 -2207.76715039681 eV 2.6858893117247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01