LAMMPS (2 Aug 2023 - Update 1) 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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0 -65.311959 0) to (46.182529 65.311959 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2717015 6.0474036 5.1313921 Created 1296 atoms using lattice units in orthogonal box = (0 -65.311959 0) to (46.182529 65.311959 5.1313921) create_atoms CPU = 0.002 seconds 1296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2717015 6.0474036 5.1313921 Created 1300 atoms using lattice units in orthogonal box = (0 -65.311959 0) to (46.182529 65.311959 5.1313921) create_atoms CPU = 0.002 seconds 1300 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 27 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2596 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 12.04 | 12.04 | 12.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10337.204 0 -10337.204 57980.786 497 0 -11016.872 0 -11016.872 -13302.877 Loop time of 17.6608 on 1 procs for 497 steps with 2596 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10337.2039475656 -11016.8615660499 -11016.871865184 Force two-norm initial, final = 789.33871 0.4212984 Force max component initial, final = 152.61402 0.056846663 Final line search alpha, max atom move = 1 0.056846663 Iterations, force evaluations = 497 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.338 | 17.338 | 17.338 | 0.0 | 98.17 Neigh | 0.22568 | 0.22568 | 0.22568 | 0.0 | 1.28 Comm | 0.058033 | 0.058033 | 0.058033 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03897 | | | 0.22 Nlocal: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17944 ave 17944 max 17944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 855672 ave 855672 max 855672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855672 Ave neighs/atom = 329.61171 Neighbor list builds = 13 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 12.04 | 12.04 | 12.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 497 0 -11016.872 0 -11016.872 -13302.877 30955.343 532 0 -11048.112 0 -11048.112 28.357787 30605.736 Loop time of 0.7119 on 1 procs for 35 steps with 2596 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11016.871865184 -11048.1113810209 -11048.1120260689 Force two-norm initial, final = 1511.6058 3.4974859 Force max component initial, final = 1391.3964 1.7786211 Final line search alpha, max atom move = 0.00019948417 0.00035480674 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66635 | 0.66635 | 0.66635 | 0.0 | 93.60 Neigh | 0.033588 | 0.033588 | 0.033588 | 0.0 | 4.72 Comm | 0.0024062 | 0.0024062 | 0.0024062 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00956 | | | 1.34 Nlocal: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18444 ave 18444 max 18444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 860520 ave 860520 max 860520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860520 Ave neighs/atom = 331.4792 Neighbor list builds = 2 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11048.112 0 -11048.112 28.357787 Loop time of 8.01e-07 on 1 procs for 0 steps with 2596 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18508 ave 18508 max 18508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 860288 ave 860288 max 860288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860288 Ave neighs/atom = 331.38983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 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 -11048.112 -11048.112 46.30179 133.26509 4.9600796 28.357787 28.357787 93.349291 -3.1683516 -5.1075785 2.3078981 8343.1947 Loop time of 7.91e-07 on 1 procs for 0 steps with 2596 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18508 ave 18508 max 18508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430144 ave 430144 max 430144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 860288 ave 860288 max 860288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860288 Ave neighs/atom = 331.38983 Neighbor list builds = 0 Dangerous builds = 0 2596 -11048.1120260689 eV 2.30789814258255 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19