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 -49.660191 0.0000000) to (20.272518 49.660191 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8654042 4.3036348 4.6817374 Created 602 atoms using lattice units in orthogonal box = (0.0000000 -49.660191 0.0000000) to (20.272518 49.660191 7.0226061) create_atoms CPU = 0.001 seconds 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8654042 4.3036348 4.6817374 Created 602 atoms using lattice units in orthogonal box = (0.0000000 -49.660191 0.0000000) to (20.272518 49.660191 7.0226061) create_atoms CPU = 0.001 seconds 602 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 = 6 27 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 = 1199 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 = 6 27 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) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4710.2844 0 -4710.2844 16442.256 217 0 -4824.0056 0 -4824.0056 -65770.043 Loop time of 3.61419 on 1 procs for 217 steps with 1199 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 = -4710.28444656326 -4824.00248593773 -4824.00559077413 Force two-norm initial, final = 118.21360 0.20967618 Force max component initial, final = 29.327147 0.077276249 Final line search alpha, max atom move = 1.0000000 0.077276249 Iterations, force evaluations = 217 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5606 | 3.5606 | 3.5606 | 0.0 | 98.52 Neigh | 0.011081 | 0.011081 | 0.011081 | 0.0 | 0.31 Comm | 0.022208 | 0.022208 | 0.022208 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02032 | | | 0.56 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6524.00 ave 6524 max 6524 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: 196622.0 ave 196622 max 196622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196622 Ave neighs/atom = 163.98832 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 = 6 27 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 : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217 0 -4824.0056 0 -4824.0056 -65770.043 14139.836 264 0 -4841.1514 0 -4841.1514 -17152.644 13358.784 Loop time of 0.504498 on 1 procs for 47 steps with 1199 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 = -4824.00559077413 -4841.14902367327 -4841.15144235979 Force two-norm initial, final = 805.29842 6.4154285 Force max component initial, final = 629.56429 4.2102163 Final line search alpha, max atom move = 0.00018933729 0.00079715096 Iterations, force evaluations = 47 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48784 | 0.48784 | 0.48784 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027131 | 0.0027131 | 0.0027131 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01395 | | | 2.76 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6493.00 ave 6493 max 6493 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: 189440.0 ave 189440 max 189440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189440 Ave neighs/atom = 157.99833 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 = 6 27 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) = 5.623 | 5.623 | 5.623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4841.1514 0 -4841.1514 -17152.644 Loop time of 1.867e-06 on 1 procs for 0 steps with 1199 atoms 160.7% 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 | | 1.867e-06 | | |100.00 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6657.00 ave 6657 max 6657 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: 197026.0 ave 197026 max 197026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197026 Ave neighs/atom = 164.32527 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 = 6 27 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) = 5.623 | 5.623 | 5.623 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 -4841.1514 -4841.1514 19.68339 99.320382 6.8332712 -17152.644 -17152.644 -162.38301 -50804.215 -491.33554 2.2826053 4686.9037 Loop time of 1.793e-06 on 1 procs for 0 steps with 1199 atoms 167.3% 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 | | 1.793e-06 | | |100.00 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6657.00 ave 6657 max 6657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98513.0 ave 98513 max 98513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197026.0 ave 197026 max 197026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197026 Ave neighs/atom = 164.32527 Neighbor list builds = 0 Dangerous builds = 0 1199 -4841.15144235979 eV 2.28260533627263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04