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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -39.571266 0.0000000) to (13.190422 39.571266 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0732392 5.0732392 3.6583648 Created 156 atoms using lattice units in orthogonal box = (0.0000000 -39.571266 0.0000000) to (13.190422 39.571266 3.6583648) create_atoms CPU = 0.002 seconds 156 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0732392 5.0732392 3.6583648 Created 158 atoms using lattice units in orthogonal box = (0.0000000 -39.571266 0.0000000) to (13.190422 39.571266 3.6583648) create_atoms CPU = 0.001 seconds 158 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 22 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 314 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1169.1958 0 -1169.1958 90899.656 198 0 -1255.8943 0 -1255.8943 4305.8957 Loop time of 2.23059 on 1 procs for 198 steps with 314 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1169.19576133969 -1255.89311964729 -1255.89434911728 Force two-norm initial, final = 177.00701 0.10305257 Force max component initial, final = 53.306149 0.014644524 Final line search alpha, max atom move = 1.0000000 0.014644524 Iterations, force evaluations = 198 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1543 | 2.1543 | 2.1543 | 0.0 | 96.58 Neigh | 0.019318 | 0.019318 | 0.019318 | 0.0 | 0.87 Comm | 0.032551 | 0.032551 | 0.032551 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0244 | | | 1.09 Nlocal: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347.00 ave 3347 max 3347 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: 43796.0 ave 43796 max 43796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43796 Ave neighs/atom = 139.47771 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198 0 -1255.8943 0 -1255.8943 4305.8957 3819.0526 317 0 -1263.2749 0 -1263.2749 -232.85871 3824.5967 Loop time of 0.795076 on 1 procs for 119 steps with 314 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1255.89434911727 -1263.27415814064 -1263.27486602007 Force two-norm initial, final = 161.98480 1.8323511 Force max component initial, final = 129.21223 1.2163082 Final line search alpha, max atom move = 0.00047278185 0.00057504844 Iterations, force evaluations = 119 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.725 | 0.725 | 0.725 | 0.0 | 91.19 Neigh | 0.025455 | 0.025455 | 0.025455 | 0.0 | 3.20 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03431 | | | 4.31 Nlocal: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 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: 44720.0 ave 44720 max 44720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44720 Ave neighs/atom = 142.42038 Neighbor list builds = 4 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1263.2749 0 -1263.2749 -232.85871 Loop time of 6.194e-06 on 1 procs for 0 steps with 314 atoms 177.6% 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: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 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: 44636.0 ave 44636 max 44636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44636 Ave neighs/atom = 142.15287 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.576 | 4.576 | 4.576 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 -1263.2749 -1263.2749 13.205667 74.62915 3.8807601 -232.85871 -232.85871 -169.09391 11.02082 -540.50303 2.2703137 170.05293 Loop time of 6.997e-06 on 1 procs for 0 steps with 314 atoms 257.3% 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 | | 6.997e-06 | | |100.00 Nlocal: 314.000 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318.0 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44636.0 ave 44636 max 44636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44636 Ave neighs/atom = 142.15287 Neighbor list builds = 0 Dangerous builds = 0 314 -1263.27486602007 eV 2.27031374558727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03