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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -47.907353 0.0000000) to (29.337143 47.907353 8.8454813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3340259 5.4440174 5.8969875 Created 1043 atoms using lattice units in orthogonal box = (0.0000000 -47.907353 0.0000000) to (29.337143 47.907353 8.8454813) create_atoms CPU = 0.002 seconds 1043 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3340259 5.4440174 5.8969875 Created 1067 atoms using lattice units in orthogonal box = (0.0000000 -47.907353 0.0000000) to (29.337143 47.907353 8.8454813) create_atoms CPU = 0.001 seconds 1067 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 36 4 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 2110 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_137964310702_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 36 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.774 | 5.774 | 5.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8641.3386 0 -8641.3386 32678.278 68 0 -8947.7915 0 -8947.7915 1473.9581 Loop time of 10.9387 on 1 procs for 68 steps with 2110 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 = -8641.33861642793 -8947.78326790327 -8947.79149031681 Force two-norm initial, final = 303.97241 0.30403327 Force max component initial, final = 86.894575 0.059203924 Final line search alpha, max atom move = 1.0000000 0.059203924 Iterations, force evaluations = 68 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 98.94 Neigh | 0.097062 | 0.097062 | 0.097062 | 0.0 | 0.89 Comm | 0.006537 | 0.006537 | 0.006537 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01223 | | | 0.11 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4909.00 ave 4909 max 4909 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: 113832.0 ave 113832 max 113832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113832 Ave neighs/atom = 53.948815 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 36 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.776 | 5.776 | 5.776 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -8947.7915 0 -8947.7915 1473.9581 24864.026 73 0 -8948.0061 0 -8948.0061 -0.012267818 24885.558 Loop time of 0.790152 on 1 procs for 5 steps with 2110 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 = -8947.79149031681 -8948.00576169603 -8948.00612006761 Force two-norm initial, final = 98.645302 0.45598632 Force max component initial, final = 92.610061 0.086025780 Final line search alpha, max atom move = 0.00016583018 1.4265671e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78765 | 0.78765 | 0.78765 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031945 | 0.00031945 | 0.00031945 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002182 | | | 0.28 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001.00 ave 5001 max 5001 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: 113788.0 ave 113788 max 113788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113788 Ave neighs/atom = 53.927962 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 36 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.914 | 5.914 | 5.914 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8948.0061 0 -8948.0061 -0.012267818 Loop time of 1.817e-05 on 1 procs for 0 steps with 2110 atoms 115.6% 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 | | 1.817e-05 | | |100.00 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5027.00 ave 5027 max 5027 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: 113742.0 ave 113742 max 113742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113742 Ave neighs/atom = 53.906161 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 36 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.914 | 5.914 | 5.914 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 -8948.0061 -8948.0061 29.263883 96.177709 8.8418064 -0.012267818 -0.012267818 4.393666 1.1057223 -5.5361918 2.4054113 453.75036 Loop time of 2.053e-06 on 1 procs for 0 steps with 2110 atoms 146.1% 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 | | 2.053e-06 | | |100.00 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5027.00 ave 5027 max 5027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56871.0 ave 56871 max 56871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113742.0 ave 113742 max 113742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113742 Ave neighs/atom = 53.906161 Neighbor list builds = 0 Dangerous builds = 0 2110 -8948.00612006761 eV 2.40541134336637 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12