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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -45.251493 0.0000000) to (15.083831 45.251493 3.6583664) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4364209 4.4364209 3.6583664 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -45.251493 0.0000000) to (15.083831 45.251493 3.6583664) create_atoms CPU = 0.002 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4364209 4.4364209 3.6583664 Created 206 atoms using lattice units in orthogonal box = (0.0000000 -45.251493 0.0000000) to (15.083831 45.251493 3.6583664) create_atoms CPU = 0.001 seconds 206 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 409 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1340.812 0 -1340.812 156937.9 183 0 -1633.9527 0 -1633.9527 369.07113 Loop time of 2.69893 on 1 procs for 183 steps with 409 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 = -1340.81203845725 -1633.95115115644 -1633.95271628114 Force two-norm initial, final = 1061.7473 0.12061075 Force max component initial, final = 684.86926 0.029953772 Final line search alpha, max atom move = 1.0000000 0.029953772 Iterations, force evaluations = 183 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6202 | 2.6202 | 2.6202 | 0.0 | 97.08 Neigh | 0.014237 | 0.014237 | 0.014237 | 0.0 | 0.53 Comm | 0.037561 | 0.037561 | 0.037561 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0269 | | | 1.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 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: 55954.0 ave 55954 max 55954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55954 Ave neighs/atom = 136.80685 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -1633.9527 0 -1633.9527 369.07113 4994.1521 264 0 -1639.2969 0 -1639.2969 476.31127 4986.7641 Loop time of 0.706571 on 1 procs for 81 steps with 409 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 = -1633.95271628114 -1639.29575985333 -1639.29693469692 Force two-norm initial, final = 166.32728 3.2317303 Force max component initial, final = 136.06057 1.8833180 Final line search alpha, max atom move = 0.00059610987 0.0011226644 Iterations, force evaluations = 81 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65485 | 0.65485 | 0.65485 | 0.0 | 92.68 Neigh | 0.01477 | 0.01477 | 0.01477 | 0.0 | 2.09 Comm | 0.0085151 | 0.0085151 | 0.0085151 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02844 | | | 4.02 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4316.00 ave 4316 max 4316 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: 57162.0 ave 57162 max 57162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57162 Ave neighs/atom = 139.76039 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1639.2969 0 -1639.2969 476.31127 Loop time of 6.124e-06 on 1 procs for 0 steps with 409 atoms 179.6% 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 | | 6.124e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4321.00 ave 4321 max 4321 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: 57590.0 ave 57590 max 57590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57590 Ave neighs/atom = 140.80685 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.609 | 4.609 | 4.609 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 -1639.2969 -1639.2969 14.812142 87.70082 3.8388162 476.31127 476.31127 594.18457 389.45977 445.28948 2.2552461 307.68878 Loop time of 6.716e-06 on 1 procs for 0 steps with 409 atoms 223.3% 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 | | 6.716e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4321.00 ave 4321 max 4321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28795.0 ave 28795 max 28795 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57590.0 ave 57590 max 57590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57590 Ave neighs/atom = 140.80685 Neighbor list builds = 0 Dangerous builds = 0 409 -1639.29693469692 eV 2.25524605972628 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03