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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -36.196541 0.0000000) to (20.898083 36.196541 5.8718543) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4994954 5.0802163 5.8718543 Created 228 atoms using lattice units in orthogonal box = (0.0000000 -36.196541 0.0000000) to (20.898083 36.196541 5.8718543) create_atoms CPU = 0.001 seconds 228 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4994954 5.0802163 5.8718543 Created 229 atoms using lattice units in orthogonal box = (0.0000000 -36.196541 0.0000000) to (20.898083 36.196541 5.8718543) create_atoms CPU = 0.000 seconds 229 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 457 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.70 | 11.70 | 11.70 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 267173.37 0 267173.37 2.0628404e+08 317 0 -16722.552 0 -16722.552 -225662.4 Loop time of 6.27633 on 1 procs for 317 steps with 457 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 = 267173.36594794 -16722.5377352716 -16722.551743009 Force two-norm initial, final = 2059515.1 1.7590574 Force max component initial, final = 961706.72 0.43562447 Final line search alpha, max atom move = 0.20633947 0.089886520 Iterations, force evaluations = 317 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8505 | 5.8505 | 5.8505 | 0.0 | 93.22 Neigh | 0.29537 | 0.29537 | 0.29537 | 0.0 | 4.71 Comm | 0.09933 | 0.09933 | 0.09933 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03114 | | | 0.50 Nlocal: 457.000 ave 457 max 457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16487.0 ave 16487 max 16487 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: 850768.0 ave 850768 max 850768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850768 Ave neighs/atom = 1861.6368 Neighbor list builds = 9 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.70 | 11.70 | 11.70 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317 0 -16722.552 0 -16722.552 -225662.4 8883.391 337 0 -16800.993 0 -16800.993 -1503.5075 8776.3106 Loop time of 0.264503 on 1 procs for 20 steps with 457 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 = -16722.551743009 -16800.9796793148 -16800.9930245336 Force two-norm initial, final = 5957.6319 54.442159 Force max component initial, final = 4183.0092 32.955036 Final line search alpha, max atom move = 4.3625158e-05 0.0014376686 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21603 | 0.21603 | 0.21603 | 0.0 | 81.67 Neigh | 0.034468 | 0.034468 | 0.034468 | 0.0 | 13.03 Comm | 0.0030505 | 0.0030505 | 0.0030505 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01095 | | | 4.14 Nlocal: 457.000 ave 457 max 457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16671.0 ave 16671 max 16671 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: 860572.0 ave 860572 max 860572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860572 Ave neighs/atom = 1883.0897 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.21 | 11.21 | 11.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16800.993 0 -16800.993 -1503.5075 Loop time of 2.302e-06 on 1 procs for 0 steps with 457 atoms 217.2% 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 | | 2.302e-06 | | |100.00 Nlocal: 457.000 ave 457 max 457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16281.0 ave 16281 max 16281 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: 861578.0 ave 861578 max 861578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861578 Ave neighs/atom = 1885.2910 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.21 | 11.21 | 11.21 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 -16800.993 -16800.993 20.698273 71.028447 5.9696045 -1503.5075 -1503.5075 -2124.6464 3730.4474 -6116.3235 2.8279267 3585.8816 Loop time of 2.562e-06 on 1 procs for 0 steps with 457 atoms 273.2% 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 | | 2.562e-06 | | |100.00 Nlocal: 457.000 ave 457 max 457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16281.0 ave 16281 max 16281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430789.0 ave 430789 max 430789 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 861578.0 ave 861578 max 861578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861578 Ave neighs/atom = 1885.2910 Neighbor list builds = 0 Dangerous builds = 0 457 -16800.9930245336 eV 2.82792669008767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07