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 -57.485376 0.0000000) to (33.187542 57.485376 4.9657324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4580280 4.5757221 4.9657324 Created 805 atoms using lattice units in orthogonal box = (0.0000000 -57.485376 0.0000000) to (33.187542 57.485376 4.9657324) create_atoms CPU = 0.006 seconds 805 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4580280 4.5757221 4.9657324 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.485376 0.0000000) to (33.187542 57.485376 4.9657324) create_atoms CPU = 0.005 seconds 806 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 = 9 31 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 4 atoms, new total = 1607 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 = 9 31 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6350.0462 0 -6350.0462 10538.084 289 0 -6483.0713 0 -6483.0713 -64125.365 Loop time of 15.8369 on 1 procs for 289 steps with 1607 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6350.04620629337 -6483.06551375285 -6483.07125602302 Force two-norm initial, final = 86.052543 0.27970965 Force max component initial, final = 21.246963 0.082985016 Final line search alpha, max atom move = 0.84531446 0.070148434 Iterations, force evaluations = 289 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 97.90 Neigh | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.68 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1021 | | | 0.64 Nlocal: 1607.00 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9166.00 ave 9166 max 9166 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: 252962.0 ave 252962 max 252962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252962 Ave neighs/atom = 157.41257 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 31 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -6483.0713 0 -6483.0713 -64125.365 18947.232 319 0 -6499.7042 0 -6499.7042 -20151.528 18052.641 Loop time of 0.91264 on 1 procs for 30 steps with 1607 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 = -6483.07125602302 -6499.69857852466 -6499.70416902364 Force two-norm initial, final = 963.78829 15.485447 Force max component initial, final = 744.56411 13.769710 Final line search alpha, max atom move = 0.00028196751 0.0038826108 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88229 | 0.88229 | 0.88229 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063362 | 0.0063362 | 0.0063362 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02401 | | | 2.63 Nlocal: 1607.00 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9164.00 ave 9164 max 9164 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: 252234.0 ave 252234 max 252234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252234 Ave neighs/atom = 156.95955 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 = 9 31 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) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6499.7042 0 -6499.7042 -20151.528 Loop time of 6.395e-06 on 1 procs for 0 steps with 1607 atoms 172.0% 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 | | 6.395e-06 | | |100.00 Nlocal: 1607.00 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421.00 ave 9421 max 9421 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: 261052.0 ave 261052 max 261052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261052 Ave neighs/atom = 162.44680 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 = 9 31 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) = 5.687 | 5.687 | 5.687 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 -6499.7042 -6499.7042 32.217991 114.97075 4.8736564 -20151.528 -20151.528 65.335764 -59320.516 -1199.4054 2.2616009 6872.9737 Loop time of 6.706e-06 on 1 procs for 0 steps with 1607 atoms 313.2% 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 | | 6.706e-06 | | |100.00 Nlocal: 1607.00 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421.00 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130526.0 ave 130526 max 130526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261052.0 ave 261052 max 261052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261052 Ave neighs/atom = 162.44680 Neighbor list builds = 0 Dangerous builds = 0 1607 -6499.70416902364 eV 2.26160085032863 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17