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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -33.369089 0.0000000) to (23.595509 33.369089 4.0766831) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5782331 4.9804611 4.0766831 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -33.369089 0.0000000) to (23.595509 33.369089 4.0766831) create_atoms CPU = 0.003 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5782331 4.9804611 4.0766831 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -33.369089 0.0000000) to (23.595509 33.369089 4.0766831) create_atoms CPU = 0.003 seconds 270 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 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, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 538 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_331285495617_004#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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.910 | 4.910 | 4.910 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1926.7677 0 -1926.7677 67449.678 160 0 -2079.4027 0 -2079.4027 15448.946 Loop time of 4.43064 on 1 procs for 160 steps with 538 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 = -1926.76767826897 -2079.4009714619 -2079.40271494263 Force two-norm initial, final = 183.06131 0.17506772 Force max component initial, final = 59.950075 0.017827737 Final line search alpha, max atom move = 1.0000000 0.017827737 Iterations, force evaluations = 160 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3074 | 4.3074 | 4.3074 | 0.0 | 97.22 Neigh | 0.061784 | 0.061784 | 0.061784 | 0.0 | 1.39 Comm | 0.035621 | 0.035621 | 0.035621 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02588 | | | 0.58 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5332.00 ave 5332 max 5332 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: 130168.0 ave 130168 max 130168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130168 Ave neighs/atom = 241.94796 Neighbor list builds = 4 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.910 | 4.910 | 4.910 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160 0 -2079.4027 0 -2079.4027 15448.946 6419.6397 179 0 -2081.6676 0 -2081.6676 661.54494 6474.9296 Loop time of 0.35439 on 1 procs for 19 steps with 538 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 = -2079.40271494262 -2081.665836231 -2081.66758697193 Force two-norm initial, final = 212.11815 7.7492044 Force max component initial, final = 143.62271 5.5702132 Final line search alpha, max atom move = 0.00039734344 0.0022132877 Iterations, force evaluations = 19 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34302 | 0.34302 | 0.34302 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027135 | 0.0027135 | 0.0027135 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008659 | | | 2.44 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5307.00 ave 5307 max 5307 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: 130496.0 ave 130496 max 130496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130496 Ave neighs/atom = 242.55762 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2081.6676 0 -2081.6676 661.54494 Loop time of 6.194e-06 on 1 procs for 0 steps with 538 atoms 193.7% 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 | | 6.194e-06 | | |100.00 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 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: 126728.0 ave 126728 max 126728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126728 Ave neighs/atom = 235.55390 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.048 | 5.048 | 5.048 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 -2081.6676 -2081.6676 23.249996 67.505894 4.1254419 661.54494 661.54494 1155.9903 -566.15135 1394.7959 2.3654973 1164.3252 Loop time of 6.705e-06 on 1 procs for 0 steps with 538 atoms 298.3% 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 | | 6.705e-06 | | |100.00 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63364.0 ave 63364 max 63364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126728.0 ave 126728 max 126728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126728 Ave neighs/atom = 235.55390 Neighbor list builds = 0 Dangerous builds = 0 538 -2081.66758697193 eV 2.36549731452814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05