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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -35.955885 0.0000000) to (17.976401 35.955885 3.0829274) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2297415 4.2297415 3.0829274 Created 137 atoms using lattice units in orthogonal box = (0.0000000 -35.955885 0.0000000) to (17.976401 35.955885 3.0829274) create_atoms CPU = 0.001 seconds 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2297415 4.2297415 3.0829274 Created 137 atoms using lattice units in orthogonal box = (0.0000000 -35.955885 0.0000000) to (17.976401 35.955885 3.0829274) create_atoms CPU = 0.000 seconds 137 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 22 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 3 atoms, new total = 271 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_152208847456_001#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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.800 | 4.800 | 4.800 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1680.1131 0 -1680.1131 69057.546 55 0 -1757.6392 0 -1757.6392 1094.6796 Loop time of 6.86823 on 1 procs for 55 steps with 271 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 = -1680.1130679201 -1757.63751248937 -1757.63924823625 Force two-norm initial, final = 166.47146 0.19481596 Force max component initial, final = 62.667346 0.063863598 Final line search alpha, max atom move = 1.0000000 0.063863598 Iterations, force evaluations = 55 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8507 | 6.8507 | 6.8507 | 0.0 | 99.74 Neigh | 0.013511 | 0.013511 | 0.013511 | 0.0 | 0.20 Comm | 0.0022694 | 0.0022694 | 0.0022694 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001778 | | | 0.03 Nlocal: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2794.00 ave 2794 max 2794 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: 19950.0 ave 19950 max 19950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19950 Ave neighs/atom = 73.616236 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.800 | 4.800 | 4.800 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1757.6392 0 -1757.6392 1094.6796 3985.346 59 0 -1757.7 0 -1757.7 9697.2769 3969.5877 Loop time of 0.478149 on 1 procs for 4 steps with 271 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 = -1757.63924823625 -1757.69897079148 -1757.69998350451 Force two-norm initial, final = 37.810492 0.23611991 Force max component initial, final = 32.759467 0.087257420 Final line search alpha, max atom move = 0.00051662562 4.5079418e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47746 | 0.47746 | 0.47746 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014361 | 0.00014361 | 0.00014361 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000548 | | | 0.11 Nlocal: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2821.00 ave 2821 max 2821 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: 19738.0 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 72.833948 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1757.7 0 -1757.7 9697.2769 Loop time of 1.687e-06 on 1 procs for 0 steps with 271 atoms 177.8% 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 | | 1.687e-06 | | |100.00 Nlocal: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2821.00 ave 2821 max 2821 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: 20074.0 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 74.073801 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 4.938 | 4.938 | 4.938 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 -1757.7 -1757.7 17.916545 71.911771 3.0809961 9697.2769 9697.2769 5.4385208 29095.808 -9.4163171 2.4912155 468.18729 Loop time of 1.438e-06 on 1 procs for 0 steps with 271 atoms 139.1% 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 | | 1.438e-06 | | |100.00 Nlocal: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2821.00 ave 2821 max 2821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10037.0 ave 10037 max 10037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20074.0 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20074 Ave neighs/atom = 74.073801 Neighbor list builds = 0 Dangerous builds = 0 271 -1757.69998350451 eV 2.49121554451879 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07