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 = 2.8688302 2.8688302 2.8688302 Created orthogonal box = (0.0000000 -53.208874 0.0000000) to (18.812178 53.208874 4.0571386) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8124176 4.9496627 4.0571386 Created 343 atoms using lattice units in orthogonal box = (0.0000000 -53.208874 0.0000000) to (18.812178 53.208874 4.0571386) create_atoms CPU = 0.002 seconds 343 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8124176 4.9496627 4.0571386 Created 345 atoms using lattice units in orthogonal box = (0.0000000 -53.208874 0.0000000) to (18.812178 53.208874 4.0571386) create_atoms CPU = 0.001 seconds 345 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 687 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_984358344196_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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.425 | 5.425 | 5.425 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2698.7908 0 -2698.7908 33104.496 348 0 -2832.2661 0 -2832.2661 1447.3991 Loop time of 7.86935 on 1 procs for 348 steps with 687 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2698.7907727575 -2832.26332937753 -2832.26605152682 Force two-norm initial, final = 249.52063 0.22895725 Force max component initial, final = 86.864015 0.071369659 Final line search alpha, max atom move = 0.92421964 0.065961241 Iterations, force evaluations = 348 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5808 | 7.5808 | 7.5808 | 0.0 | 96.33 Neigh | 0.19646 | 0.19646 | 0.19646 | 0.0 | 2.50 Comm | 0.061767 | 0.061767 | 0.061767 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03033 | | | 0.39 Nlocal: 687.000 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10477.0 ave 10477 max 10477 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: 269574.0 ave 269574 max 269574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269574 Ave neighs/atom = 392.39301 Neighbor list builds = 13 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348 0 -2832.2661 0 -2832.2661 1447.3991 8122.1871 373 0 -2838.2615 0 -2838.2615 -29.085204 8117.9056 Loop time of 0.356759 on 1 procs for 25 steps with 687 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2832.26605152681 -2838.26074500568 -2838.26145892514 Force two-norm initial, final = 404.35873 3.6095003 Force max component initial, final = 336.55608 2.6159861 Final line search alpha, max atom move = 0.0012256503 0.0032062842 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32846 | 0.32846 | 0.32846 | 0.0 | 92.07 Neigh | 0.015968 | 0.015968 | 0.015968 | 0.0 | 4.48 Comm | 0.0023647 | 0.0023647 | 0.0023647 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009963 | | | 2.79 Nlocal: 687.000 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 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: 268400.0 ave 268400 max 268400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268400 Ave neighs/atom = 390.68413 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2838.2615 0 -2838.2615 -29.085204 Loop time of 2.147e-06 on 1 procs for 0 steps with 687 atoms 139.7% 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 | | 2.147e-06 | | |100.00 Nlocal: 687.000 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 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: 268414.0 ave 268414 max 268414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268414 Ave neighs/atom = 390.70451 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.552 | 5.552 | 5.552 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 -2838.2615 -2838.2615 18.536951 105.44454 4.153188 -29.085204 -29.085204 325.66591 -511.57796 98.65643 2.3009762 3903.7804 Loop time of 2.165e-06 on 1 procs for 0 steps with 687 atoms 230.9% 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 | | 2.165e-06 | | |100.00 Nlocal: 687.000 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134207.0 ave 134207 max 134207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268414.0 ave 268414 max 268414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268414 Ave neighs/atom = 390.70451 Neighbor list builds = 0 Dangerous builds = 0 687 -2838.26145892514 eV 2.30097619757492 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08