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 = 3.5196184 3.5196184 3.5196184 Created orthogonal box = (0.0000000 -43.392770 0.0000000) to (15.341661 43.392770 4.9774920) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6521908 4.5676600 4.9774920 Created 304 atoms using lattice units in orthogonal box = (0.0000000 -43.392770 0.0000000) to (15.341661 43.392770 4.9774920) create_atoms CPU = 0.001 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6521908 4.5676600 4.9774920 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -43.392770 0.0000000) to (15.341661 43.392770 4.9774920) create_atoms CPU = 0.001 seconds 306 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 5 23 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 7.565005302429199 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 610 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_110256178378_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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 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) = 4.932 | 4.932 | 4.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2278.2829 0 -2278.2829 141149.09 149 0 -2704.3664 0 -2704.3664 15800.39 Loop time of 1.42412 on 1 procs for 149 steps with 610 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 = -2278.28289781355 -2704.36370723296 -2704.3663501329 Force two-norm initial, final = 736.06752 0.18649521 Force max component initial, final = 283.59201 0.023186835 Final line search alpha, max atom move = 1.0000000 0.023186835 Iterations, force evaluations = 149 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3721 | 1.3721 | 1.3721 | 0.0 | 96.35 Neigh | 0.030694 | 0.030694 | 0.030694 | 0.0 | 2.16 Comm | 0.012321 | 0.012321 | 0.012321 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008982 | | | 0.63 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5088.00 ave 5088 max 5088 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: 105860.0 ave 105860 max 105860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105860 Ave neighs/atom = 173.54098 Neighbor list builds = 5 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.931 | 4.931 | 4.931 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149 0 -2704.3664 0 -2704.3664 15800.39 6627.2037 158 0 -2704.7709 0 -2704.7709 152.38158 6686.162 Loop time of 0.0569434 on 1 procs for 9 steps with 610 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 = -2704.3663501329 -2704.76867015913 -2704.77086577436 Force two-norm initial, final = 118.15689 1.1553997 Force max component initial, final = 92.869052 0.67091816 Final line search alpha, max atom move = 0.00031551878 0.00021168728 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054434 | 0.054434 | 0.054434 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046177 | 0.00046177 | 0.00046177 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002047 | | | 3.60 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086.00 ave 5086 max 5086 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: 105792.0 ave 105792 max 105792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105792 Ave neighs/atom = 173.42951 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 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) = 5.070 | 5.070 | 5.070 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2704.7709 0 -2704.7709 152.38158 Loop time of 1.683e-06 on 1 procs for 0 steps with 610 atoms 178.3% 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 | | 1.683e-06 | | |100.00 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086.00 ave 5086 max 5086 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: 105552.0 ave 105552 max 105552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105552 Ave neighs/atom = 173.03607 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005302429199 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) = 5.070 | 5.070 | 5.070 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 -2704.7709 -2704.7709 15.341621 87.535242 4.9787774 152.38158 152.38158 140.07217 162.15807 154.91449 2.3231801 401.58288 Loop time of 1.44e-06 on 1 procs for 0 steps with 610 atoms 208.3% 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 | | 1.44e-06 | | |100.00 Nlocal: 610.000 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5086.00 ave 5086 max 5086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52776.0 ave 52776 max 52776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105552.0 ave 105552 max 105552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105552 Ave neighs/atom = 173.03607 Neighbor list builds = 0 Dangerous builds = 0 610 -2704.77101120969 eV 2.3231800670269 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01