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 = 3.6150007 3.6150007 3.6150007 Created orthogonal box = (0.0000000 -46.855764 0.0000000) to (27.052188 46.855764 6.2613649) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7968975 5.5780672 6.2613649 Created 672 atoms using lattice units in orthogonal box = (0.0000000 -46.855764 0.0000000) to (27.052188 46.855764 6.2613649) create_atoms CPU = 0.005 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7968975 5.5780672 6.2613649 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -46.855764 0.0000000) to (27.052188 46.855764 6.2613649) create_atoms CPU = 0.004 seconds 676 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 9 30 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 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1344 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_642748370624_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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4665.3558 0 -4665.3558 13620.286 70 0 -4705.3219 0 -4705.3219 6871.2882 Loop time of 1.73351 on 1 procs for 70 steps with 1344 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 = -4665.35576095461 -4705.31819802783 -4705.32190505478 Force two-norm initial, final = 125.55064 0.15060680 Force max component initial, final = 39.356037 0.010915600 Final line search alpha, max atom move = 1.0000000 0.010915600 Iterations, force evaluations = 70 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6767 | 1.6767 | 1.6767 | 0.0 | 96.72 Neigh | 0.01936 | 0.01936 | 0.01936 | 0.0 | 1.12 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02031 | | | 1.17 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 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: 115784.0 ave 115784 max 115784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115784 Ave neighs/atom = 86.148810 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4705.3219 0 -4705.3219 6871.2882 15873.198 74 0 -4705.5178 0 -4705.5178 1.117543 15945.043 Loop time of 0.0805676 on 1 procs for 4 steps with 1344 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 = -4705.32190505479 -4705.51436419298 -4705.51775319465 Force two-norm initial, final = 124.22377 1.4743011 Force max component initial, final = 95.731777 1.1679211 Final line search alpha, max atom move = 7.3229336e-05 8.5526085e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07661 | 0.07661 | 0.07661 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080032 | 0.00080032 | 0.00080032 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003157 | | | 3.92 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 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: 115848.0 ave 115848 max 115848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115848 Ave neighs/atom = 86.196429 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.205 | 5.205 | 5.205 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4705.5178 0 -4705.5178 1.117543 Loop time of 6.685e-06 on 1 procs for 0 steps with 1344 atoms 179.5% 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 | | 6.685e-06 | | |100.00 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 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: 115800.0 ave 115800 max 115800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115800 Ave neighs/atom = 86.160714 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.205 | 5.205 | 5.205 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 -4705.5178 -4705.5178 27.092419 94.009013 6.2604915 1.117543 1.117543 -117.52859 61.469699 59.411523 2.2338842 676.43411 Loop time of 7.056e-06 on 1 procs for 0 steps with 1344 atoms 255.1% 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 | | 7.056e-06 | | |100.00 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57900.0 ave 57900 max 57900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115800.0 ave 115800 max 115800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115800 Ave neighs/atom = 86.160714 Neighbor list builds = 0 Dangerous builds = 0 1344 -4705.51775319465 eV 2.233884194562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02