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 = 2.8553249 2.8553249 2.8553249 Created orthogonal box = (0.0000000 -33.052775 0.0000000) to (23.371842 33.052775 4.0380392) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5348349 4.9332500 4.0380392 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -33.052775 0.0000000) to (23.371842 33.052775 4.0380392) create_atoms CPU = 0.001 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5348349 4.9332500 4.0380392 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -33.052775 0.0000000) to (23.371842 33.052775 4.0380392) create_atoms CPU = 0.001 seconds 270 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 19 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 538 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.495 | 4.495 | 4.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1895.1046 0 -1895.1046 139947.5 33 0 -2201.7496 0 -2201.7496 17815.995 Loop time of 0.247874 on 1 procs for 33 steps with 538 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 = -1895.10457126829 -2201.74798144806 -2201.74956151849 Force two-norm initial, final = 962.46942 0.18979676 Force max component initial, final = 463.27602 0.049244020 Final line search alpha, max atom move = 1.0000000 0.049244020 Iterations, force evaluations = 33 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24375 | 0.24375 | 0.24375 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001859 | | | 0.75 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266.00 ave 4266 max 4266 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: 73808.0 ave 73808 max 73808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73808 Ave neighs/atom = 137.18959 Neighbor list builds = 0 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2201.7496 0 -2201.7496 17815.995 6238.8047 46 0 -2202.5581 0 -2202.5581 -145.25256 6304.9048 Loop time of 0.0629723 on 1 procs for 13 steps with 538 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 = -2201.74956151849 -2202.55800848833 -2202.55808144292 Force two-norm initial, final = 148.72348 1.1925735 Force max component initial, final = 140.88485 0.60853561 Final line search alpha, max atom move = 0.0017246733 0.0010495251 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060292 | 0.060292 | 0.060292 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049358 | 0.00049358 | 0.00049358 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002187 | | | 3.47 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262.00 ave 4262 max 4262 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: 73628.0 ave 73628 max 73628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73628 Ave neighs/atom = 136.85502 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2202.5581 0 -2202.5581 -145.25256 Loop time of 2.055e-06 on 1 procs for 0 steps with 538 atoms 146.0% 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 | | 2.055e-06 | | |100.00 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262.00 ave 4262 max 4262 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: 73336.0 ave 73336 max 73336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73336 Ave neighs/atom = 136.31227 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.633 | 4.633 | 4.633 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 -2202.5581 -2202.5581 23.354972 66.893956 4.035639 -145.25256 -145.25256 -124.97409 -156.23694 -154.54665 2.2161223 394.05885 Loop time of 1.746e-06 on 1 procs for 0 steps with 538 atoms 171.8% 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 | | 1.746e-06 | | |100.00 Nlocal: 538.000 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262.00 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36668.0 ave 36668 max 36668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73336.0 ave 73336 max 73336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73336 Ave neighs/atom = 136.31227 Neighbor list builds = 0 Dangerous builds = 0 538 -2202.55808144292 eV 2.21612234014798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00