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 = 3.5162328 3.5162328 3.5162328 Created orthogonal box = (0.0000000 -60.085412 0.0000000) to (30.042706 60.085412 3.5162328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5269831 4.5269831 3.5162328 Created 584 atoms using lattice units in orthogonal box = (0.0000000 -60.085412 0.0000000) to (30.042706 60.085412 3.5162328) create_atoms CPU = 0.003 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5269831 4.5269831 3.5162328 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -60.085412 0.0000000) to (30.042706 60.085412 3.5162328) create_atoms CPU = 0.002 seconds 586 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 7 28 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1168 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_047308317761_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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4511.6893 0 -4511.6893 209711.61 94 0 -5674.3415 0 -5674.3415 7857.2424 Loop time of 6.96215 on 1 procs for 94 steps with 1168 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 = -4511.68933260282 -5674.33617684657 -5674.34148843266 Force two-norm initial, final = 2460.7119 0.26224988 Force max component initial, final = 732.63802 0.053899057 Final line search alpha, max atom move = 1.0000000 0.053899057 Iterations, force evaluations = 94 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8124 | 6.8124 | 6.8124 | 0.0 | 97.85 Neigh | 0.076492 | 0.076492 | 0.076492 | 0.0 | 1.10 Comm | 0.045997 | 0.045997 | 0.045997 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02731 | | | 0.39 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11636.0 ave 11636 max 11636 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: 300252.0 ave 300252 max 300252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300252 Ave neighs/atom = 257.06507 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.880 | 5.880 | 5.880 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -5674.3415 0 -5674.3415 7857.2424 12694.503 98 0 -5674.5239 0 -5674.5239 496.98175 12745.706 Loop time of 0.24762 on 1 procs for 4 steps with 1168 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 = -5674.34148843265 -5674.51952068392 -5674.52392074095 Force two-norm initial, final = 113.32191 8.3468108 Force max component initial, final = 87.337710 7.5942603 Final line search alpha, max atom move = 7.8967637e-05 0.00059970079 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24195 | 0.24195 | 0.24195 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015177 | 0.0015177 | 0.0015177 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004152 | | | 1.68 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11606.0 ave 11606 max 11606 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: 294744.0 ave 294744 max 294744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294744 Ave neighs/atom = 252.34932 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5674.5239 0 -5674.5239 496.98175 Loop time of 6.415e-06 on 1 procs for 0 steps with 1168 atoms 187.1% 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 | | 6.415e-06 | | |100.00 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11594.0 ave 11594 max 11594 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: 293304.0 ave 293304 max 293304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293304 Ave neighs/atom = 251.11644 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.636 | 5.636 | 5.636 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 -5674.5239 -5674.5239 30.031465 120.55248 3.5205558 496.98175 496.98175 114.57427 957.65491 418.71607 2.2372534 428.65718 Loop time of 7.046e-06 on 1 procs for 0 steps with 1168 atoms 241.3% 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 | | 7.046e-06 | | |100.00 Nlocal: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11594.0 ave 11594 max 11594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146652.0 ave 146652 max 146652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293304.0 ave 293304 max 293304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293304 Ave neighs/atom = 251.11644 Neighbor list builds = 0 Dangerous builds = 0 1168 -5674.52392074095 eV 2.237253380625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08