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 -38.055422 0) to (46.608183 38.055422 8.8878318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9319506 5.5353342 5.9252212 Created 1319 atoms using lattice units in orthogonal box = (0 -38.055422 0) to (46.608183 38.055422 8.8878318) create_atoms CPU = 0.001 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9319506 5.5353342 5.9252212 Created 1325 atoms using lattice units in orthogonal box = (0 -38.055422 0) to (46.608183 38.055422 8.8878318) create_atoms CPU = 0.001 seconds 1325 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 16 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 = 2644 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 16 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) = 8.152 | 8.152 | 8.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10390.414 0 -10390.414 80907.948 952 0 -11218.105 0 -11218.105 -24211.56 Loop time of 29.0797 on 1 procs for 952 steps with 2644 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 = -10390.4141648501 -11218.0939307499 -11218.1047487054 Force two-norm initial, final = 633.39951 0.34006893 Force max component initial, final = 128.79257 0.057563526 Final line search alpha, max atom move = 1 0.057563526 Iterations, force evaluations = 952 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.303 | 28.303 | 28.303 | 0.0 | 97.33 Neigh | 0.63552 | 0.63552 | 0.63552 | 0.0 | 2.19 Comm | 0.076799 | 0.076799 | 0.076799 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06403 | | | 0.22 Nlocal: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12547 ave 12547 max 12547 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: 878334 ave 878334 max 878334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 878334 Ave neighs/atom = 332.19894 Neighbor list builds = 35 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 16 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 : 952 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) = 8.154 | 8.154 | 8.154 Mbytes Step Temp E_pair E_mol TotEng Press Volume 952 0 -11218.105 0 -11218.105 -24211.56 31528.59 1011 0 -11290.22 0 -11290.22 -412.77373 31154.594 Loop time of 1.04251 on 1 procs for 59 steps with 2644 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 = -11218.1047487055 -11290.214915011 -11290.2200964813 Force two-norm initial, final = 2169.8555 41.057722 Force max component initial, final = 1505.5866 32.76665 Final line search alpha, max atom move = 7.324778e-05 0.0024000844 Iterations, force evaluations = 59 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99409 | 0.99409 | 0.99409 | 0.0 | 95.36 Neigh | 0.034067 | 0.034067 | 0.034067 | 0.0 | 3.27 Comm | 0.0026049 | 0.0026049 | 0.0026049 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01175 | | | 1.13 Nlocal: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12415 ave 12415 max 12415 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: 883994 ave 883994 max 883994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 883994 Ave neighs/atom = 334.33964 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 16 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) = 8.29 | 8.29 | 8.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11290.22 0 -11290.22 -412.77373 Loop time of 1.333e-06 on 1 procs for 0 steps with 2644 atoms 150.0% 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 | | 1.333e-06 | | |100.00 Nlocal: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12298 ave 12298 max 12298 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: 877976 ave 877976 max 877976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 877976 Ave neighs/atom = 332.06354 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 16 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) = 8.29 | 8.29 | 8.29 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 -11290.22 -11290.22 44.911405 74.088813 9.3629524 -412.77373 -412.77373 -1623.7336 1060.9788 -675.56643 2.3140266 3168.6892 Loop time of 7.01e-07 on 1 procs for 0 steps with 2644 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12298 ave 12298 max 12298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438988 ave 438988 max 438988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 877976 ave 877976 max 877976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 877976 Ave neighs/atom = 332.06354 Neighbor list builds = 0 Dangerous builds = 0 2644 -11290.2200964813 eV 2.31402664894435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33