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 = 3.6390851 3.6390851 3.6390851 Created orthogonal box = (0.0000000 -72.963429 0.0000000) to (42.125456 72.963429 6.3030803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6586433 5.8080342 6.3030803 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -72.963429 0.0000000) to (42.125456 72.963429 6.3030803) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6586433 5.8080342 6.3030803 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -72.963429 0.0000000) to (42.125456 72.963429 6.3030803) create_atoms CPU = 0.004 seconds 1610 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 3216 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_600021860456_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9305.4228 0 -9305.4228 89181.704 92 0 -10525.46 0 -10525.46 4763.9383 Loop time of 8.75164 on 1 procs for 92 steps with 3216 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 = -9305.4228183424 -10525.4500834905 -10525.4599609568 Force two-norm initial, final = 1767.9752 0.26919275 Force max component initial, final = 378.76505 0.011858250 Final line search alpha, max atom move = 1.0000000 0.011858250 Iterations, force evaluations = 92 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5097 | 8.5097 | 8.5097 | 0.0 | 97.23 Neigh | 0.1674 | 0.1674 | 0.1674 | 0.0 | 1.91 Comm | 0.041573 | 0.041573 | 0.041573 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03302 | | | 0.38 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17960.0 ave 17960 max 17960 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: 1.02396e+06 ave 1.02396e+06 max 1.02396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1023960 Ave neighs/atom = 318.39552 Neighbor list builds = 3 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -10525.46 0 -10525.46 4763.9383 38746.518 97 0 -10525.845 0 -10525.845 -18.328632 38875.9 Loop time of 0.423624 on 1 procs for 5 steps with 3216 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 = -10525.4599609564 -10525.8423130107 -10525.8446045827 Force two-norm initial, final = 231.54087 3.1550841 Force max component initial, final = 207.91892 2.6073725 Final line search alpha, max atom move = 4.6521044e-05 0.00012129769 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41686 | 0.41686 | 0.41686 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005527 | | | 1.30 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17936.0 ave 17936 max 17936 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: 1.02376e+06 ave 1.02376e+06 max 1.02376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1023760 Ave neighs/atom = 318.33333 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.47 | 12.47 | 12.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10525.845 0 -10525.845 -18.328632 Loop time of 2.193e-06 on 1 procs for 0 steps with 3216 atoms 228.0% 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 | | 2.193e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17936.0 ave 17936 max 17936 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: 1.02332e+06 ave 1.02332e+06 max 1.02332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1023316 Ave neighs/atom = 318.19527 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.47 | 12.47 | 12.47 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 -10525.845 -10525.845 42.130153 146.4849 6.2993329 -18.328632 -18.328632 -107.46855 -17.254234 69.73689 2.213097 956.73806 Loop time of 2.343e-06 on 1 procs for 0 steps with 3216 atoms 341.4% 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 | | 2.343e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17936.0 ave 17936 max 17936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511658.0 ave 511658 max 511658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02332e+06 ave 1.02332e+06 max 1.02332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1023316 Ave neighs/atom = 318.19527 Neighbor list builds = 0 Dangerous builds = 0 3216 -10525.8446045827 eV 2.2130969646003 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10