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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -62.499824 0.0000000) to (25.515446 62.499824 8.8388099) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1237071 5.4166514 5.8925399 Created 1197 atoms using lattice units in orthogonal box = (0.0000000 -62.499824 0.0000000) to (25.515446 62.499824 8.8388099) create_atoms CPU = 0.002 seconds 1197 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1237071 5.4166514 5.8925399 Created 1205 atoms using lattice units in orthogonal box = (0.0000000 -62.499824 0.0000000) to (25.515446 62.499824 8.8388099) create_atoms CPU = 0.002 seconds 1205 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2402 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_549900287421_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.135 | 5.135 | 5.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9644.1436 0 -9644.1436 80098.152 802 0 -10248.955 0 -10248.955 1275.6362 Loop time of 121.697 on 1 procs for 802 steps with 2402 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9644.14364557453 -10248.9451846792 -10248.9547321584 Force two-norm initial, final = 1007.9214 0.32740833 Force max component initial, final = 177.18411 0.071335895 Final line search alpha, max atom move = 0.60793231 0.043367395 Iterations, force evaluations = 802 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.05 | 121.05 | 121.05 | 0.0 | 99.47 Neigh | 0.34229 | 0.34229 | 0.34229 | 0.0 | 0.28 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1793 | | | 0.15 Nlocal: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6261.00 ave 6261 max 6261 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: 171502.0 ave 171502 max 171502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171502 Ave neighs/atom = 71.399667 Neighbor list builds = 22 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.132 | 5.132 | 5.132 Mbytes Step Temp E_pair E_mol TotEng Press Volume 802 0 -10248.955 0 -10248.955 1275.6362 28190.693 832 0 -10269.324 0 -10269.324 -4.3560456 28185.552 Loop time of 2.61473 on 1 procs for 30 steps with 2402 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 = -10248.9547321584 -10269.3204809215 -10269.3239413653 Force two-norm initial, final = 1081.1784 2.2228264 Force max component initial, final = 818.24361 1.3141461 Final line search alpha, max atom move = 9.5413714e-05 0.00012538756 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5501 | 2.5501 | 2.5501 | 0.0 | 97.53 Neigh | 0.04714 | 0.04714 | 0.04714 | 0.0 | 1.80 Comm | 0.002628 | 0.002628 | 0.002628 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01485 | | | 0.57 Nlocal: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6245.00 ave 6245 max 6245 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: 171548.0 ave 171548 max 171548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171548 Ave neighs/atom = 71.418818 Neighbor list builds = 3 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.270 | 5.270 | 5.270 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10269.324 0 -10269.324 -4.3560456 Loop time of 2.473e-06 on 1 procs for 0 steps with 2402 atoms 161.7% 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 | | 2.473e-06 | | |100.00 Nlocal: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6245.00 ave 6245 max 6245 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: 171544.0 ave 171544 max 171544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171544 Ave neighs/atom = 71.417152 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.270 | 5.270 | 5.270 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 -10269.324 -10269.324 24.768931 127.99787 8.8903023 -4.3560456 -4.3560456 52.474841 9.5933875 -75.136365 2.3271595 10146.684 Loop time of 2.537e-06 on 1 procs for 0 steps with 2402 atoms 275.9% 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 | | 2.537e-06 | | |100.00 Nlocal: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6245.00 ave 6245 max 6245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85772.0 ave 85772 max 85772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171544.0 ave 171544 max 171544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171544 Ave neighs/atom = 71.417152 Neighbor list builds = 0 Dangerous builds = 0 2402 -10269.3239413653 eV 2.32715953871185 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:04