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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -39.177633 0.0000000) to (19.586858 39.177633 3.9173716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4843202 5.4843202 3.9173716 Created 201 atoms using lattice units in orthogonal box = (0.0000000 -39.177633 0.0000000) to (19.586858 39.177633 3.9173716) create_atoms CPU = 0.002 seconds 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4843202 5.4843202 3.9173716 Created 201 atoms using lattice units in orthogonal box = (0.0000000 -39.177633 0.0000000) to (19.586858 39.177633 3.9173716) create_atoms CPU = 0.001 seconds 201 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 25 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 392 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_070797404269_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2226.3609 0 -2226.3609 4493.2341 55 0 -2251.6078 0 -2251.6078 -25520.837 Loop time of 1.66047 on 1 procs for 55 steps with 392 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 = -2226.36094491787 -2251.60579362119 -2251.60775094325 Force two-norm initial, final = 39.800254 0.14842992 Force max component initial, final = 11.070357 0.034643880 Final line search alpha, max atom move = 1.0000000 0.034643880 Iterations, force evaluations = 55 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6421 | 1.6421 | 1.6421 | 0.0 | 98.90 Neigh | 0.0045626 | 0.0045626 | 0.0045626 | 0.0 | 0.27 Comm | 0.0070327 | 0.0070327 | 0.0070327 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006735 | | | 0.41 Nlocal: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2830.00 ave 2830 max 2830 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: 30112.0 ave 30112 max 30112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30112 Ave neighs/atom = 76.816327 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -2251.6078 0 -2251.6078 -25520.837 6012.1214 66 0 -2252.0682 0 -2252.0682 -7379.477 5948.8731 Loop time of 0.26922 on 1 procs for 11 steps with 392 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 = -2251.60775094325 -2252.06786714438 -2252.06818368405 Force two-norm initial, final = 106.51108 1.5320028 Force max component initial, final = 86.315985 1.2916310 Final line search alpha, max atom move = 0.00062111016 0.00080224513 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26457 | 0.26457 | 0.26457 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009 | 0.0009 | 0.0009 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003753 | | | 1.39 Nlocal: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624.00 ave 2624 max 2624 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: 30172.0 ave 30172 max 30172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30172 Ave neighs/atom = 76.969388 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2252.0682 0 -2252.0682 -7379.477 Loop time of 8.58e-06 on 1 procs for 0 steps with 392 atoms 163.2% 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 | | 8.58e-06 | | |100.00 Nlocal: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624.00 ave 2624 max 2624 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: 30172.0 ave 30172 max 30172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30172 Ave neighs/atom = 76.969388 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.576 | 4.576 | 4.576 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 -2252.0682 -2252.0682 19.579634 78.355267 3.8775904 -7379.477 -7379.477 -201.3921 -21592.704 -344.33508 2.5218672 190.24788 Loop time of 8.68e-06 on 1 procs for 0 steps with 392 atoms 241.9% 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 | | 8.68e-06 | | |100.00 Nlocal: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624.00 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15086.0 ave 15086 max 15086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30172.0 ave 30172 max 30172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30172 Ave neighs/atom = 76.969388 Neighbor list builds = 0 Dangerous builds = 0 392 -2252.06818368405 eV 2.52186717572786 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02