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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -46.585566 0.0000000) to (16.469471 46.585566 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4916740 4.9405893 4.0545035 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -46.585566 0.0000000) to (16.469471 46.585566 4.0545035) create_atoms CPU = 0.003 seconds 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4916740 4.9405893 4.0545035 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -46.585566 0.0000000) to (16.469471 46.585566 4.0545035) create_atoms CPU = 0.002 seconds 266 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 527 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_715003088863_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.515 | 4.515 | 4.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2073.2749 0 -2073.2749 15342.237 156 0 -2124.3682 0 -2124.3682 -67786.447 Loop time of 2.92898 on 1 procs for 156 steps with 527 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 = -2073.27490385378 -2124.36661078681 -2124.36820033845 Force two-norm initial, final = 89.776552 0.17298773 Force max component initial, final = 36.525727 0.064158081 Final line search alpha, max atom move = 1.0000000 0.064158081 Iterations, force evaluations = 156 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8589 | 2.8589 | 2.8589 | 0.0 | 97.61 Neigh | 0.011409 | 0.011409 | 0.011409 | 0.0 | 0.39 Comm | 0.033262 | 0.033262 | 0.033262 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02544 | | | 0.87 Nlocal: 527.000 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761.00 ave 4761 max 4761 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: 83076.0 ave 83076 max 83076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83076 Ave neighs/atom = 157.63947 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.515 | 4.515 | 4.515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156 0 -2124.3682 0 -2124.3682 -67786.447 6221.5517 269 0 -2136.2959 0 -2136.2959 -14947.716 5825.4257 Loop time of 1.26174 on 1 procs for 113 steps with 527 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2124.36820033845 -2136.29390817136 -2136.29591883749 Force two-norm initial, final = 398.18330 3.5514802 Force max component initial, final = 326.82606 2.0013499 Final line search alpha, max atom move = 0.00023391555 0.00046814686 Iterations, force evaluations = 113 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04479 | | | 3.55 Nlocal: 527.000 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776.00 ave 4776 max 4776 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: 82666.0 ave 82666 max 82666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82666 Ave neighs/atom = 156.86148 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.656 | 4.656 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2136.2959 0 -2136.2959 -14947.716 Loop time of 6.294e-06 on 1 procs for 0 steps with 527 atoms 174.8% 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 | | 6.294e-06 | | |100.00 Nlocal: 527.000 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849.00 ave 4849 max 4849 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: 86454.0 ave 86454 max 86454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86454 Ave neighs/atom = 164.04934 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.656 | 4.656 | 4.656 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 -2136.2959 -2136.2959 15.700094 93.171132 3.9823923 -14947.716 -14947.716 524.72084 -45708.796 340.92622 2.2814959 1651.8606 Loop time of 6.465e-06 on 1 procs for 0 steps with 527 atoms 293.9% 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 | | 6.465e-06 | | |100.00 Nlocal: 527.000 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849.00 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43227.0 ave 43227 max 43227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86454.0 ave 86454 max 86454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86454 Ave neighs/atom = 164.04934 Neighbor list builds = 0 Dangerous builds = 0 527 -2136.29591883749 eV 2.28149589476816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04