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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -57.482509 0.0000000) to (33.187542 57.482509 4.9657324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4580280 4.5757221 4.9657324 Created 803 atoms using lattice units in orthogonal box = (0.0000000 -57.482509 0.0000000) to (33.187542 57.482509 4.9657324) create_atoms CPU = 0.006 seconds 803 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4580280 4.5757221 4.9657324 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.482509 0.0000000) to (33.187542 57.482509 4.9657324) create_atoms CPU = 0.005 seconds 806 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 31 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1609 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5903.7377 0 -5903.7377 83792.463 497 0 -6494.5447 0 -6494.5447 -69122.026 Loop time of 27.4194 on 1 procs for 497 steps with 1609 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 = -5903.73765476037 -6494.53927134554 -6494.54471789592 Force two-norm initial, final = 1723.6321 0.27188222 Force max component initial, final = 542.14414 0.081084966 Final line search alpha, max atom move = 0.70631310 0.057271374 Iterations, force evaluations = 497 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.922 | 26.922 | 26.922 | 0.0 | 98.19 Neigh | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.39 Comm | 0.21301 | 0.21301 | 0.21301 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1765 | | | 0.64 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9188.00 ave 9188 max 9188 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: 252098.0 ave 252098 max 252098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252098 Ave neighs/atom = 156.67993 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.546 | 5.546 | 5.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 497 0 -6494.5447 0 -6494.5447 -69122.026 18946.287 537 0 -6524.3791 0 -6524.3791 517.00317 17683.821 Loop time of 1.43816 on 1 procs for 40 steps with 1609 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6494.54471789593 -6524.37372413997 -6524.37906894519 Force two-norm initial, final = 1437.7615 15.026648 Force max component initial, final = 1002.0970 10.201886 Final line search alpha, max atom move = 0.00028757101 0.0029337667 Iterations, force evaluations = 40 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 89.04 Neigh | 0.11179 | 0.11179 | 0.11179 | 0.0 | 7.77 Comm | 0.010782 | 0.010782 | 0.010782 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03498 | | | 2.43 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9407.00 ave 9407 max 9407 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: 264506.0 ave 264506 max 264506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264506 Ave neighs/atom = 164.39155 Neighbor list builds = 3 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.685 | 5.685 | 5.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6524.3791 0 -6524.3791 517.00317 Loop time of 6.826e-06 on 1 procs for 0 steps with 1609 atoms 190.4% 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 | | 6.826e-06 | | |100.00 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410.00 ave 9410 max 9410 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: 265096.0 ave 265096 max 265096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265096 Ave neighs/atom = 164.75823 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.685 | 5.685 | 5.685 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 -6524.3791 -6524.3791 32.469897 111.68326 4.8764874 517.00317 517.00317 -54.265583 697.58304 907.69205 2.2762302 7448.3438 Loop time of 8.74e-06 on 1 procs for 0 steps with 1609 atoms 549.2% 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 | | 8.74e-06 | | |100.00 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410.00 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132548.0 ave 132548 max 132548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265096.0 ave 265096 max 265096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265096 Ave neighs/atom = 164.75823 Neighbor list builds = 0 Dangerous builds = 0 1609 -6524.37906894519 eV 2.27623021095437 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29