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 = 2.8599988 2.8599988 2.8599988 Created orthogonal box = (0.0000000 -34.793388 0.0000000) to (17.396694 34.793388 2.8599988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2912664 3.2912664 2.8599988 Created 148 atoms using lattice units in orthogonal box = (0.0000000 -34.793388 0.0000000) to (17.396694 34.793388 2.8599988) create_atoms CPU = 0.001 seconds 148 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2912664 3.2912664 2.8599988 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.793388 0.0000000) to (17.396694 34.793388 2.8599988) create_atoms CPU = 0.001 seconds 149 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 20 1 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 297 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -287.57758 0 -287.57758 575351.48 155 0 -1270.2538 0 -1270.2538 39543.789 Loop time of 1.60529 on 1 procs for 155 steps with 297 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 = -287.577582381506 -1270.25259092431 -1270.25376339258 Force two-norm initial, final = 3207.0604 0.15517686 Force max component initial, final = 1442.6456 0.035633950 Final line search alpha, max atom move = 0.78108410 0.027833111 Iterations, force evaluations = 155 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 96.98 Neigh | 0.0058256 | 0.0058256 | 0.0058256 | 0.0 | 0.36 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01734 | | | 1.08 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637.00 ave 3637 max 3637 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: 40066.0 ave 40066 max 40066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40066 Ave neighs/atom = 134.90236 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155 0 -1270.2538 0 -1270.2538 39543.789 3462.2569 796 0 -1298.3288 0 -1298.3288 581.6309 3428.452 Loop time of 4.26199 on 1 procs for 641 steps with 297 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1270.25376339258 -1298.32777753292 -1298.32884514043 Force two-norm initial, final = 266.93884 3.2002376 Force max component initial, final = 185.00615 1.9705746 Final line search alpha, max atom move = 0.00042679468 0.00084103075 Iterations, force evaluations = 641 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9376 | 3.9376 | 3.9376 | 0.0 | 92.39 Neigh | 0.061322 | 0.061322 | 0.061322 | 0.0 | 1.44 Comm | 0.063179 | 0.063179 | 0.063179 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1999 | | | 4.69 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3969.00 ave 3969 max 3969 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: 40430.0 ave 40430 max 40430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40430 Ave neighs/atom = 136.12795 Neighbor list builds = 10 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1298.3288 0 -1298.3288 581.6309 Loop time of 6.615e-06 on 1 procs for 0 steps with 297 atoms 166.3% 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 | | 6.615e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3955.00 ave 3955 max 3955 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: 40512.0 ave 40512 max 40512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40512 Ave neighs/atom = 136.40404 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.577 | 4.577 | 4.577 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 -1298.3288 -1298.3288 16.882327 79.605443 2.5510736 581.6309 581.6309 893.6568 537.74213 313.49378 2.3938845 1365.1173 Loop time of 7.127e-06 on 1 procs for 0 steps with 297 atoms 238.5% 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 | | 7.127e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3955.00 ave 3955 max 3955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20256.0 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40512.0 ave 40512 max 40512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40512 Ave neighs/atom = 136.40404 Neighbor list builds = 0 Dangerous builds = 0 297 -1298.32884514043 eV 2.39388449564872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06