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 -43.293119 0.0000000) to (30.610830 43.293119 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8332890 4.1771295 4.0545035 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -43.293119 0.0000000) to (30.610830 43.293119 4.0545035) create_atoms CPU = 0.004 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8332890 4.1771295 4.0545035 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -43.293119 0.0000000) to (30.610830 43.293119 4.0545035) create_atoms CPU = 0.003 seconds 458 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 23 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 = 916 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 23 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) = 4.982 | 4.982 | 4.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3548.8758 0 -3548.8758 32003.098 78 0 -3691.8825 0 -3691.8825 -53750.589 Loop time of 2.46493 on 1 procs for 78 steps with 916 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 = -3548.87582711421 -3691.87908558226 -3691.88247730928 Force two-norm initial, final = 112.72379 0.24085763 Force max component initial, final = 25.436184 0.040527345 Final line search alpha, max atom move = 1.0000000 0.040527345 Iterations, force evaluations = 78 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4043 | 2.4043 | 2.4043 | 0.0 | 97.54 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 0.80 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01821 | | | 0.74 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6747.00 ave 6747 max 6747 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: 146420.0 ave 146420 max 146420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146420 Ave neighs/atom = 159.84716 Neighbor list builds = 1 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 23 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3691.8825 0 -3691.8825 -53750.589 10746.367 108 0 -3698.5 0 -3698.5 -24000.719 10447.053 Loop time of 0.631662 on 1 procs for 30 steps with 916 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 = -3691.88247730928 -3698.49783177295 -3698.50004693274 Force two-norm initial, final = 458.69240 8.3241164 Force max component initial, final = 454.47834 6.9179771 Final line search alpha, max atom move = 0.0010024104 0.0069346519 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60627 | 0.60627 | 0.60627 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053352 | 0.0053352 | 0.0053352 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02005 | | | 3.17 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6737.00 ave 6737 max 6737 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: 146008.0 ave 146008 max 146008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146008 Ave neighs/atom = 159.39738 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 = 8 23 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) = 5.123 | 5.123 | 5.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3698.5 0 -3698.5 -24000.719 Loop time of 8.62e-06 on 1 procs for 0 steps with 916 atoms 174.0% 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 | | 8.62e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829.00 ave 6829 max 6829 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: 148448.0 ave 148448 max 148448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148448 Ave neighs/atom = 162.06114 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 = 8 23 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) = 5.123 | 5.123 | 5.123 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 -3698.5 -3698.5 29.739831 86.586237 4.0570134 -24000.719 -24000.719 -548.64901 -70391.9 -1061.6086 2.2538715 1959.9304 Loop time of 7.337e-06 on 1 procs for 0 steps with 916 atoms 272.6% 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 | | 7.337e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829.00 ave 6829 max 6829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74224.0 ave 74224 max 74224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148448.0 ave 148448 max 148448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148448 Ave neighs/atom = 162.06114 Neighbor list builds = 0 Dangerous builds = 0 916 -3698.50004693274 eV 2.25387147219235 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03