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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -34.572542 0.0000000) to (29.940700 34.572542 5.8718543) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3739717 5.3188526 5.8718543 Created 309 atoms using lattice units in orthogonal box = (0.0000000 -34.572542 0.0000000) to (29.940700 34.572542 5.8718543) create_atoms CPU = 0.001 seconds 309 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3739717 5.3188526 5.8718543 Created 315 atoms using lattice units in orthogonal box = (0.0000000 -34.572542 0.0000000) to (29.940700 34.572542 5.8718543) create_atoms CPU = 0.001 seconds 315 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 624 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 335656.76 0 335656.76 1.9074677e+08 292 0 -22700.775 0 -22700.775 -188596.76 Loop time of 8.33899 on 1 procs for 292 steps with 624 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 335656.760934624 -22700.7536548114 -22700.7751477627 Force two-norm initial, final = 1501219.4 2.4563166 Force max component initial, final = 388105.64 0.69067379 Final line search alpha, max atom move = 0.046110476 0.031847297 Iterations, force evaluations = 292 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5826 | 7.5826 | 7.5826 | 0.0 | 90.93 Neigh | 0.59147 | 0.59147 | 0.59147 | 0.0 | 7.09 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03742 | | | 0.45 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18344.0 ave 18344 max 18344 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: 1.15884e+06 ave 1.15884e+06 max 1.15884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1158836 Ave neighs/atom = 1857.1090 Neighbor list builds = 11 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -22700.775 0 -22700.775 -188596.76 12156.219 350 0 -22916.923 0 -22916.923 7309.5009 11983.389 Loop time of 1.11069 on 1 procs for 58 steps with 624 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 = -22700.7751477627 -22916.9124168343 -22916.9226785998 Force two-norm initial, final = 9814.7314 100.52021 Force max component initial, final = 8886.7581 63.726481 Final line search alpha, max atom move = 0.00013014199 0.0082934909 Iterations, force evaluations = 58 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95428 | 0.95428 | 0.95428 | 0.0 | 85.92 Neigh | 0.10493 | 0.10493 | 0.10493 | 0.0 | 9.45 Comm | 0.010675 | 0.010675 | 0.010675 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04081 | | | 3.67 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18120.0 ave 18120 max 18120 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: 1.17511e+06 ave 1.17511e+06 max 1.17511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1175114 Ave neighs/atom = 1883.1955 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -22916.923 0 -22916.923 7309.5009 Loop time of 1.8e-06 on 1 procs for 0 steps with 624 atoms 222.2% 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 | | 1.8e-06 | | |100.00 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17937.0 ave 17937 max 17937 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: 1.17650e+06 ave 1.1765e+06 max 1.1765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1176500 Ave neighs/atom = 1885.4167 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.43 | 12.43 | 12.43 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 -22916.923 -22916.923 30.140293 66.564567 5.9729525 7309.5009 7309.5009 7078.4103 6183.1793 8666.9131 2.7957646 3875.2064 Loop time of 2.919e-06 on 1 procs for 0 steps with 624 atoms 274.1% 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 | | 2.919e-06 | | |100.00 Nlocal: 624.000 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17937.0 ave 17937 max 17937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 588250.0 ave 588250 max 588250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.17650e+06 ave 1.1765e+06 max 1.1765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1176500 Ave neighs/atom = 1885.4167 Neighbor list builds = 0 Dangerous builds = 0 624 -22916.9226785998 eV 2.79576462324467 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10