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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -33.052772 0.0000000) to (23.371839 33.052772 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5348345 4.9332496 4.0380388 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -33.052772 0.0000000) to (23.371839 33.052772 4.0380388) create_atoms CPU = 0.001 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5348345 4.9332496 4.0380388 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -33.052772 0.0000000) to (23.371839 33.052772 4.0380388) create_atoms CPU = 0.001 seconds 270 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 = 7 18 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 0 atoms, new total = 538 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_469343973171_005#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 = 7 18 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1895.0999 0 -1895.0999 139948.13 33 0 -2201.7495 0 -2201.7495 17816.422 Loop time of 0.243558 on 1 procs for 33 steps with 538 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1895.09990597931 -2201.74796337441 -2201.74953987831 Force two-norm initial, final = 962.47524 0.18946575 Force max component initial, final = 463.27897 0.049291085 Final line search alpha, max atom move = 1.0000000 0.049291085 Iterations, force evaluations = 33 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24019 | 0.24019 | 0.24019 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001488 | | | 0.61 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360.00 ave 4360 max 4360 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: 90096.0 ave 90096 max 90096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90096 Ave neighs/atom = 167.46468 Neighbor list builds = 0 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 = 7 18 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2201.7495 0 -2201.7495 17816.422 6238.8029 46 0 -2202.5581 0 -2202.5581 -145.06051 6304.9041 Loop time of 0.0655735 on 1 procs for 13 steps with 538 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 = -2201.74953987831 -2202.55800671942 -2202.55807955562 Force two-norm initial, final = 148.72571 1.1913928 Force max component initial, final = 140.88640 0.60706823 Final line search alpha, max atom move = 0.0017216231 0.0010451427 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062879 | 0.062879 | 0.062879 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050019 | 0.00050019 | 0.00050019 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002195 | | | 3.35 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365.00 ave 4365 max 4365 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: 89224.0 ave 89224 max 89224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89224 Ave neighs/atom = 165.84387 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 = 7 18 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2202.5581 0 -2202.5581 -145.06051 Loop time of 1.859e-06 on 1 procs for 0 steps with 538 atoms 161.4% 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 | | 1.859e-06 | | |100.00 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365.00 ave 4365 max 4365 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: 89072.0 ave 89072 max 89072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89072 Ave neighs/atom = 165.56134 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 = 7 18 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) = 4.639 | 4.639 | 4.639 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 -2202.5581 -2202.5581 23.354975 66.893956 4.035638 -145.06051 -145.06051 -125.07393 -156.10556 -154.00204 2.2161193 394.05915 Loop time of 1.539e-06 on 1 procs for 0 steps with 538 atoms 194.9% 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 | | 1.539e-06 | | |100.00 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365.00 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44536.0 ave 44536 max 44536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89072.0 ave 89072 max 89072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89072 Ave neighs/atom = 165.56134 Neighbor list builds = 0 Dangerous builds = 0 538 -2202.55807955562 eV 2.21611925980612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00