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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -53.865396 0.0000000) to (38.088586 53.865396 5.0449565) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0139873 6.1425451 5.0449565 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -53.865396 0.0000000) to (38.088586 53.865396 5.0449565) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0139873 6.1425451 5.0449565 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.865396 0.0000000) to (38.088586 53.865396 5.0449565) create_atoms CPU = 0.002 seconds 916 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1812 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_196726067688_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7382.7214 0 -7382.7214 27128.556 136 0 -7651.7314 0 -7651.7314 38991.369 Loop time of 13.7671 on 1 procs for 136 steps with 1812 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 = -7382.72143049916 -7651.72472886594 -7651.73144068584 Force two-norm initial, final = 370.97575 0.28904389 Force max component initial, final = 89.411676 0.023435037 Final line search alpha, max atom move = 1.0000000 0.023435037 Iterations, force evaluations = 136 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.708 | 13.708 | 13.708 | 0.0 | 99.57 Neigh | 0.0096359 | 0.0096359 | 0.0096359 | 0.0 | 0.07 Comm | 0.023294 | 0.023294 | 0.023294 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02604 | | | 0.19 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6633.00 ave 6633 max 6633 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: 105808.0 ave 105808 max 105808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105808 Ave neighs/atom = 58.392936 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -7651.7314 0 -7651.7314 38991.369 20701.039 146 0 -7655.345 0 -7655.345 227.00693 20958.42 Loop time of 0.627219 on 1 procs for 10 steps with 1812 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 = -7651.73144068585 -7655.34039928232 -7655.34500038382 Force two-norm initial, final = 886.46831 6.9263540 Force max component initial, final = 613.62294 5.8466072 Final line search alpha, max atom move = 3.9090875e-05 0.00022854899 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62197 | 0.62197 | 0.62197 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072017 | 0.00072017 | 0.00072017 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004528 | | | 0.72 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6645.00 ave 6645 max 6645 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: 107920.0 ave 107920 max 107920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107920 Ave neighs/atom = 59.558499 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.281 | 5.281 | 5.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7655.345 0 -7655.345 227.00693 Loop time of 2.297e-06 on 1 procs for 0 steps with 1812 atoms 174.1% 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 | | 2.297e-06 | | |100.00 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6619.00 ave 6619 max 6619 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: 104280.0 ave 104280 max 104280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104280 Ave neighs/atom = 57.549669 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.281 | 5.281 | 5.281 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 -7655.345 -7655.345 38.435245 107.74109 5.0611305 227.00693 227.00693 451.01453 43.236693 186.76958 2.3786943 969.65423 Loop time of 2.407e-06 on 1 procs for 0 steps with 1812 atoms 249.3% 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 | | 2.407e-06 | | |100.00 Nlocal: 1812.00 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6619.00 ave 6619 max 6619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140.0 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104280.0 ave 104280 max 104280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104280 Ave neighs/atom = 57.549669 Neighbor list builds = 0 Dangerous builds = 0 1812 -7655.34500038382 eV 2.37869432336861 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14