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 = 3.5181211 3.5181211 3.5181211 Created orthogonal box = (0.0000000 -50.248820 0.0000000) to (35.531282 50.248820 4.9753746) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5735344 4.4337194 4.9753746 Created 811 atoms using lattice units in orthogonal box = (0.0000000 -50.248820 0.0000000) to (35.531282 50.248820 4.9753746) create_atoms CPU = 0.002 seconds 811 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5735344 4.4337194 4.9753746 Created 819 atoms using lattice units in orthogonal box = (0.0000000 -50.248820 0.0000000) to (35.531282 50.248820 4.9753746) create_atoms CPU = 0.001 seconds 819 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1628 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_149104665840_005#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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.778 | 6.778 | 6.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6387.1269 0 -6387.1269 105457.83 54 0 -7114.4975 0 -7114.4975 1005.1686 Loop time of 3.23074 on 1 procs for 54 steps with 1628 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 = -6387.12694508703 -7114.49094816484 -7114.4975294256 Force two-norm initial, final = 941.34242 0.26611180 Force max component initial, final = 129.97051 0.042100465 Final line search alpha, max atom move = 1.0000000 0.042100465 Iterations, force evaluations = 54 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1788 | 3.1788 | 3.1788 | 0.0 | 98.39 Neigh | 0.028065 | 0.028065 | 0.028065 | 0.0 | 0.87 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01012 | | | 0.31 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13316.0 ave 13316 max 13316 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: 533678.0 ave 533678 max 533678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533678 Ave neighs/atom = 327.81204 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.777 | 6.777 | 6.777 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -7114.4975 0 -7114.4975 1005.1686 17766.117 55 0 -7114.5027 0 -7114.5027 -185.15196 17778.35 Loop time of 0.0945088 on 1 procs for 1 steps with 1628 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 = -7114.4975294256 -7114.4975294256 -7114.50268057273 Force two-norm initial, final = 22.406076 7.0695556 Force max component initial, final = 16.364160 6.9600336 Final line search alpha, max atom move = 6.1109156e-05 0.00042532178 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093069 | 0.093069 | 0.093069 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030164 | 0.00030164 | 0.00030164 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001138 | | | 1.20 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13322.0 ave 13322 max 13322 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: 529126.0 ave 529126 max 529126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529126 Ave neighs/atom = 325.01597 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.915 | 6.915 | 6.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7114.5027 0 -7114.5027 -185.15196 Loop time of 2.304e-06 on 1 procs for 0 steps with 1628 atoms 173.6% 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 | | 2.304e-06 | | |100.00 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13322.0 ave 13322 max 13322 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: 528664.0 ave 528664 max 528664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528664 Ave neighs/atom = 324.73219 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.915 | 6.915 | 6.915 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 -7114.5027 -7114.5027 35.543252 100.52906 4.975568 -185.15196 -185.15196 -32.417774 104.2212 -627.25932 2.3091813 463.69573 Loop time of 2.501e-06 on 1 procs for 0 steps with 1628 atoms 239.9% 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 | | 2.501e-06 | | |100.00 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13322.0 ave 13322 max 13322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264332.0 ave 264332 max 264332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528664.0 ave 528664 max 528664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528664 Ave neighs/atom = 324.73219 Neighbor list builds = 0 Dangerous builds = 0 1628 -7114.50268057273 eV 2.30918134326964 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03