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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -45.624415 0.0000000) to (26.341268 45.624415 6.0968189) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6445575 5.4314780 6.0968189 Created 672 atoms using lattice units in orthogonal box = (0.0000000 -45.624415 0.0000000) to (26.341268 45.624415 6.0968189) create_atoms CPU = 0.001 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6445575 5.4314780 6.0968189 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -45.624415 0.0000000) to (26.341268 45.624415 6.0968189) create_atoms CPU = 0.001 seconds 676 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1348 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_103383163946_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.905 | 5.905 | 5.905 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5471.8518 0 -5471.8518 115822.23 73 0 -5970.6971 0 -5970.6971 11900.549 Loop time of 1.8764 on 1 procs for 73 steps with 1348 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5471.85179634277 -5970.6919589171 -5970.69709529509 Force two-norm initial, final = 755.25919 0.24205421 Force max component initial, final = 155.39490 0.020419589 Final line search alpha, max atom move = 1.0000000 0.020419589 Iterations, force evaluations = 73 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8007 | 1.8007 | 1.8007 | 0.0 | 95.97 Neigh | 0.055388 | 0.055388 | 0.055388 | 0.0 | 2.95 Comm | 0.011418 | 0.011418 | 0.011418 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008875 | | | 0.47 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8344.00 ave 8344 max 8344 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: 304024.0 ave 304024 max 304024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304024 Ave neighs/atom = 225.53709 Neighbor list builds = 3 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.905 | 5.905 | 5.905 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -5970.6971 0 -5970.6971 11900.549 14654.374 81 0 -5971.386 0 -5971.386 -14.31437 14751.848 Loop time of 0.157435 on 1 procs for 8 steps with 1348 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 = -5970.69709529509 -5971.38590934386 -5971.38603991736 Force two-norm initial, final = 218.21726 0.74316788 Force max component initial, final = 196.44571 0.35818191 Final line search alpha, max atom move = 0.00040606876 0.00014544648 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15347 | 0.15347 | 0.15347 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069199 | 0.00069199 | 0.00069199 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003275 | | | 2.08 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8333.00 ave 8333 max 8333 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: 303936.0 ave 303936 max 303936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303936 Ave neighs/atom = 225.47181 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.043 | 6.043 | 6.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5971.386 0 -5971.386 -14.31437 Loop time of 2.031e-06 on 1 procs for 0 steps with 1348 atoms 147.7% 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 | | 2.031e-06 | | |100.00 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326.00 ave 8326 max 8326 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: 303280.0 ave 303280 max 303280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303280 Ave neighs/atom = 224.98516 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.043 | 6.043 | 6.043 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 -5971.386 -5971.386 26.307106 91.887885 6.1026024 -14.31437 -14.31437 -38.85116 -28.862503 24.770551 2.2286817 772.16443 Loop time of 2.06e-06 on 1 procs for 0 steps with 1348 atoms 291.3% 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 | | 2.06e-06 | | |100.00 Nlocal: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326.00 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151640.0 ave 151640 max 151640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303280.0 ave 303280 max 303280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303280 Ave neighs/atom = 224.98516 Neighbor list builds = 0 Dangerous builds = 0 1348 -5934.67822541016 eV 2.22868168498414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02