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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -38.037482 0.0000000) to (23.291350 38.037482 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2347908 4.3221153 4.6817374 Created 534 atoms using lattice units in orthogonal box = (0.0000000 -38.037482 0.0000000) to (23.291350 38.037482 7.0226061) create_atoms CPU = 0.001 seconds 534 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2347908 4.3221153 4.6817374 Created 534 atoms using lattice units in orthogonal box = (0.0000000 -38.037482 0.0000000) to (23.291350 38.037482 7.0226061) create_atoms CPU = 0.001 seconds 534 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1065 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4049.3944 0 -4049.3944 56263.255 124 0 -4288.2321 0 -4288.2321 -54264.832 Loop time of 1.86591 on 1 procs for 124 steps with 1065 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4049.39436534205 -4288.22786800102 -4288.23212738235 Force two-norm initial, final = 233.94562 0.25046590 Force max component initial, final = 28.088542 0.075693094 Final line search alpha, max atom move = 0.97456051 0.073767500 Iterations, force evaluations = 124 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8347 | 1.8347 | 1.8347 | 0.0 | 98.33 Neigh | 0.0095543 | 0.0095543 | 0.0095543 | 0.0 | 0.51 Comm | 0.011375 | 0.011375 | 0.011375 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01029 | | | 0.55 Nlocal: 1065.00 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687.00 ave 5687 max 5687 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: 171950.0 ave 171950 max 171950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171950 Ave neighs/atom = 161.45540 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -4288.2321 0 -4288.2321 -54264.832 12443.275 166 0 -4299.0085 0 -4299.0085 -21469.553 12022.531 Loop time of 0.352661 on 1 procs for 42 steps with 1065 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 = -4288.23212738234 -4299.00681208497 -4299.00850393022 Force two-norm initial, final = 582.25938 4.6278585 Force max component initial, final = 575.55926 3.1092215 Final line search alpha, max atom move = 0.00033366223 0.0010374298 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34117 | 0.34117 | 0.34117 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009652 | | | 2.74 Nlocal: 1065.00 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701.00 ave 5701 max 5701 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: 170672.0 ave 170672 max 170672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170672 Ave neighs/atom = 160.25540 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.182 | 5.182 | 5.182 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4299.0085 0 -4299.0085 -21469.553 Loop time of 1.827e-06 on 1 procs for 0 steps with 1065 atoms 109.5% 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 | | 1.827e-06 | | |100.00 Nlocal: 1065.00 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782.00 ave 5782 max 5782 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: 173610.0 ave 173610 max 173610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173610 Ave neighs/atom = 163.01408 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.182 | 5.182 | 5.182 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 -4299.0085 -4299.0085 23.363806 76.074963 6.7641083 -21469.553 -21469.553 -415.63782 -64103.607 110.58518 2.2653124 2795.0829 Loop time of 1.577e-06 on 1 procs for 0 steps with 1065 atoms 253.6% 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 | | 1.577e-06 | | |100.00 Nlocal: 1065.00 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782.00 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86805.0 ave 86805 max 86805 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173610.0 ave 173610 max 173610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173610 Ave neighs/atom = 163.01408 Neighbor list builds = 0 Dangerous builds = 0 1065 -4299.00850393022 eV 2.26531239155243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02