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 = 4.9493557 4.9493557 4.9493557 Created orthogonal box = (0 -89.636644 0) to (31.69134 89.636644 6.999446) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5025545 7.6519087 6.999446 Created 656 atoms using lattice units in orthogonal box = (0 -89.636644 0) to (31.69134 89.636644 6.999446) create_atoms CPU = 0.001 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.5025545 7.6519087 6.999446 Created 658 atoms using lattice units in orthogonal box = (0 -89.636644 0) to (31.69134 89.636644 6.999446) create_atoms CPU = 0.001 seconds 658 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 = 7 37 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 4 atoms, new total = 1310 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 = 7 37 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2422.1692 0 -2422.1692 13657.193 185 0 -2643.5141 0 -2643.5141 209.9647 Loop time of 1.20625 on 1 procs for 185 steps with 1310 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 = -2422.16924306808 -2643.51158039843 -2643.51405253344 Force two-norm initial, final = 334.91369 0.078954423 Force max component initial, final = 92.798812 0.0083336522 Final line search alpha, max atom move = 1 0.0083336522 Iterations, force evaluations = 185 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 96.56 Neigh | 0.026982 | 0.026982 | 0.026982 | 0.0 | 2.24 Comm | 0.008104 | 0.008104 | 0.008104 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006467 | | | 0.54 Nlocal: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 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: 176152 ave 176152 max 176152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176152 Ave neighs/atom = 134.46718 Neighbor list builds = 6 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 = 7 37 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 : 185 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185 0 -2643.5141 0 -2643.5141 209.9647 39766.727 191 0 -2643.6489 0 -2643.6489 -9.627439 39784.168 Loop time of 0.0342044 on 1 procs for 6 steps with 1310 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 = -2643.51405253342 -2643.64893026383 -2643.64894149218 Force two-norm initial, final = 45.827978 0.57612966 Force max component initial, final = 40.851185 0.53640081 Final line search alpha, max atom move = 0.001658431 0.00088958371 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033108 | 0.033108 | 0.033108 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021197 | 0.00021197 | 0.00021197 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008844 | | | 2.59 Nlocal: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 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: 176076 ave 176076 max 176076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176076 Ave neighs/atom = 134.40916 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 = 7 37 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) = 5.243 | 5.243 | 5.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2643.6489 0 -2643.6489 -9.627439 Loop time of 1.022e-06 on 1 procs for 0 steps with 1310 atoms 97.8% 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 | | 1.022e-06 | | |100.00 Nlocal: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 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: 175952 ave 175952 max 175952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175952 Ave neighs/atom = 134.3145 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 = 7 37 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) = 5.243 | 5.243 | 5.243 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 -2643.6489 -2643.6489 31.847254 179.03065 6.9776777 -9.627439 -9.627439 -7.7459151 -21.572541 0.43613877 3.2709088 1855.5886 Loop time of 6.01e-07 on 1 procs for 0 steps with 1310 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87976 ave 87976 max 87976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175952 ave 175952 max 175952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175952 Ave neighs/atom = 134.3145 Neighbor list builds = 0 Dangerous builds = 0 1310 -2643.64894149218 eV 3.2709087630905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01