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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -33.784657 0.0000000) to (41.377585 33.784657 6.9940884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7288668 4.3437416 4.6627256 Created 835 atoms using lattice units in orthogonal box = (0.0000000 -33.784657 0.0000000) to (41.377585 33.784657 6.9940884) create_atoms CPU = 0.001 seconds 835 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7288668 4.3437416 4.6627256 Created 841 atoms using lattice units in orthogonal box = (0.0000000 -33.784657 0.0000000) to (41.377585 33.784657 6.9940884) create_atoms CPU = 0.001 seconds 841 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 = 11 18 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 0 atoms, new total = 1676 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_267721408934_005#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 = 11 18 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) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5501.1182 0 -5501.1182 193158.95 138 0 -6861.8403 0 -6861.8403 4395.2777 Loop time of 3.18093 on 1 procs for 138 steps with 1676 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5501.11819876305 -6861.83461028445 -6861.84032459724 Force two-norm initial, final = 1924.3830 0.33515093 Force max component initial, final = 333.92630 0.11816394 Final line search alpha, max atom move = 1.0000000 0.11816394 Iterations, force evaluations = 138 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1062 | 3.1062 | 3.1062 | 0.0 | 97.65 Neigh | 0.035051 | 0.035051 | 0.035051 | 0.0 | 1.10 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02029 | | | 0.64 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448.00 ave 7448 max 7448 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: 277128.0 ave 277128 max 277128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277128 Ave neighs/atom = 165.35084 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -6861.8403 0 -6861.8403 4395.2777 19554.457 143 0 -6862.0521 0 -6862.0521 -1.9509266 19604.887 Loop time of 0.100063 on 1 procs for 5 steps with 1676 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6861.84032459723 -6862.05165778202 -6862.05205366182 Force two-norm initial, final = 121.40803 0.50251905 Force max component initial, final = 116.68468 0.10915168 Final line search alpha, max atom move = 0.00016051817 1.7520828e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097016 | 0.097016 | 0.097016 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044969 | 0.00044969 | 0.00044969 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002597 | | | 2.60 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206.00 ave 7206 max 7206 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: 277482.0 ave 277482 max 277482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277482 Ave neighs/atom = 165.56205 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 = 11 18 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) = 5.681 | 5.681 | 5.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6862.0521 0 -6862.0521 -1.9509266 Loop time of 1.96e-06 on 1 procs for 0 steps with 1676 atoms 153.1% 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 | | 1.96e-06 | | |100.00 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196.00 ave 7196 max 7196 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: 277310.0 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 165.45943 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 = 11 18 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) = 5.681 | 5.681 | 5.681 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 -6862.0521 -6862.0521 41.369416 67.826424 6.986924 -1.9509266 -1.9509266 1.1517384 -3.4163575 -3.5881607 2.2165227 1403.6884 Loop time of 2.407e-06 on 1 procs for 0 steps with 1676 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: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196.00 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138655.0 ave 138655 max 138655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277310.0 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 165.45943 Neighbor list builds = 0 Dangerous builds = 0 1676 -6862.05205366182 eV 2.21652266628142 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03