LAMMPS (23 Jun 2022) 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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0 -36.953156 0) to (21.334914 36.953156 4.9380732) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5717674 4.3991852 4.9380732 Created 336 atoms using lattice units in orthogonal box = (0 -36.953156 0) to (21.334914 36.953156 4.9380732) create_atoms CPU = 0.003 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5717674 4.3991852 4.9380732 Created 339 atoms using lattice units in orthogonal box = (0 -36.953156 0) to (21.334914 36.953156 4.9380732) create_atoms CPU = 0.002 seconds 339 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 675 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_075279800195_002#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1495.3937 0 -1495.3937 399558.01 87 0 -2872.9948 0 -2872.9948 16503.463 Loop time of 7.22042 on 1 procs for 87 steps with 675 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 = -1495.39372324257 -2872.99201447531 -2872.99477206471 Force two-norm initial, final = 4511.5114 0.25042545 Force max component initial, final = 1433.2707 0.095225478 Final line search alpha, max atom move = 1 0.095225478 Iterations, force evaluations = 87 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1766 | 7.1766 | 7.1766 | 0.0 | 99.39 Neigh | 0.010901 | 0.010901 | 0.010901 | 0.0 | 0.15 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01588 | | | 0.22 Nlocal: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987 ave 3987 max 3987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73618 ave 73618 max 73618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73618 Ave neighs/atom = 109.0637 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -2872.9948 0 -2872.9948 16503.463 7786.2789 94 0 -2873.4475 0 -2873.4475 292.94591 7858.3205 Loop time of 0.382867 on 1 procs for 7 steps with 675 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 = -2872.99477206471 -2873.44616210841 -2873.44747734784 Force two-norm initial, final = 145.06166 3.1047104 Force max component initial, final = 113.91248 2.8616498 Final line search alpha, max atom move = 0.00020577478 0.00058885536 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37912 | 0.37912 | 0.37912 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079067 | 0.00079067 | 0.00079067 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00296 | | | 0.77 Nlocal: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3982 ave 3982 max 3982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73774 ave 73774 max 73774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73774 Ave neighs/atom = 109.29481 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.706 | 4.706 | 4.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2873.4475 0 -2873.4475 292.94591 Loop time of 6.676e-06 on 1 procs for 0 steps with 675 atoms 224.7% 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 | | 6.676e-06 | | |100.00 Nlocal: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73518 ave 73518 max 73518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73518 Ave neighs/atom = 108.91556 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.706 | 4.706 | 4.706 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 -2873.4475 -2873.4475 21.370733 74.359065 4.9451151 292.94591 292.94591 63.376623 587.01539 228.44572 2.277382 540.19921 Loop time of 7.367e-06 on 1 procs for 0 steps with 675 atoms 244.3% 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 | | 7.367e-06 | | |100.00 Nlocal: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36759 ave 36759 max 36759 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73518 ave 73518 max 73518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73518 Ave neighs/atom = 108.91556 Neighbor list builds = 0 Dangerous builds = 0 675 -2873.44747734784 eV 2.27738196095449 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08