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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -61.691818 0.0000000) to (30.843884 61.691818 4.0500004) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3179111 5.3179111 4.0500004 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -61.691818 0.0000000) to (30.843884 61.691818 4.0500004) create_atoms CPU = 0.001 seconds 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3179111 5.3179111 4.0500004 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -61.691818 0.0000000) to (30.843884 61.691818 4.0500004) create_atoms CPU = 0.001 seconds 465 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 32 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.977 | 4.977 | 4.977 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3056.2893 0 -3056.2893 1178.9577 81 0 -3070.0125 0 -3070.0125 -4987.6544 Loop time of 0.966922 on 1 procs for 81 steps with 916 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3056.28927357957 -3070.00959834805 -3070.0125310375 Force two-norm initial, final = 17.870235 0.15420148 Force max component initial, final = 5.7863449 0.030944447 Final line search alpha, max atom move = 1.0000000 0.030944447 Iterations, force evaluations = 81 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9449 | 0.9449 | 0.9449 | 0.0 | 97.72 Neigh | 0.0068196 | 0.0068196 | 0.0068196 | 0.0 | 0.71 Comm | 0.0082721 | 0.0082721 | 0.0082721 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006925 | | | 0.72 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6048.00 ave 6048 max 6048 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: 120640.0 ave 120640 max 120640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120640 Ave neighs/atom = 131.70306 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -3070.0125 0 -3070.0125 -4987.6544 15412.805 85 0 -3070.1414 0 -3070.1414 -614.13112 15329.335 Loop time of 0.0436726 on 1 procs for 4 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 = -3070.01253103752 -3070.14103521398 -3070.14137417216 Force two-norm initial, final = 66.843026 0.24721671 Force max component initial, final = 48.185306 0.056723893 Final line search alpha, max atom move = 0.00073266022 4.1559340e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04207 | 0.04207 | 0.04207 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030771 | 0.00030771 | 0.00030771 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001294 | | | 2.96 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036.00 ave 6036 max 6036 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: 120656.0 ave 120656 max 120656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120656 Ave neighs/atom = 131.72052 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.117 | 5.117 | 5.117 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3070.1414 0 -3070.1414 -614.13112 Loop time of 1.581e-06 on 1 procs for 0 steps with 916 atoms 126.5% 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 | | 1.581e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040.00 ave 6040 max 6040 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: 120684.0 ave 120684 max 120684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120684 Ave neighs/atom = 131.75109 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.117 | 5.117 | 5.117 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 -3070.1414 -3070.1414 30.772261 123.38364 4.0374425 -614.13112 -614.13112 -2.4550653 -1842.2578 2.319511 2.6046077 585.68796 Loop time of 1.525e-06 on 1 procs for 0 steps with 916 atoms 196.7% 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 | | 1.525e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040.00 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60342.0 ave 60342 max 60342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120684.0 ave 120684 max 120684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120684 Ave neighs/atom = 131.75109 Neighbor list builds = 0 Dangerous builds = 0 916 -3070.14137417216 eV 2.6046077078537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01