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 -72.750039 0) to (42.002255 72.750039 6.2846462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6420939 5.7910479 6.2846462 Created 1607 atoms using lattice units in orthogonal box = (0 -72.750039 0) to (42.002255 72.750039 6.2846462) create_atoms CPU = 0.001 seconds 1607 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6420939 5.7910479 6.2846462 Created 1609 atoms using lattice units in orthogonal box = (0 -72.750039 0) to (42.002255 72.750039 6.2846462) create_atoms CPU = 0.001 seconds 1609 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 = 9 30 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 3 atoms, new total = 3213 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 = 9 30 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) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12795.975 0 -12795.975 50853.223 1013 0 -13593.592 0 -13593.592 -13241.018 Loop time of 51.648 on 1 procs for 1013 steps with 3213 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 = -12795.9748795355 -13593.5785882694 -13593.5917998298 Force two-norm initial, final = 1257.866 0.45357535 Force max component initial, final = 529.39092 0.14176999 Final line search alpha, max atom move = 0.51686163 0.073275466 Iterations, force evaluations = 1013 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.818 | 50.818 | 50.818 | 0.0 | 98.39 Neigh | 0.60146 | 0.60146 | 0.60146 | 0.0 | 1.16 Comm | 0.1359 | 0.1359 | 0.1359 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0924 | | | 0.18 Nlocal: 3213 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18869 ave 18869 max 18869 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: 1.05441e+06 ave 1.05441e+06 max 1.05441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1054414 Ave neighs/atom = 328.17118 Neighbor list builds = 25 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 = 9 30 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 : 1013 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) = 12.98 | 12.98 | 12.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1013 0 -13593.592 0 -13593.592 -13241.018 38407.555 1029 0 -13601.682 0 -13601.682 0.58009068 38073.502 Loop time of 0.494473 on 1 procs for 16 steps with 3213 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 = -13593.5917998299 -13601.6798707427 -13601.6820101897 Force two-norm initial, final = 895.76041 2.5626692 Force max component initial, final = 740.55994 0.46712389 Final line search alpha, max atom move = 9.7622013e-05 4.5601575e-05 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4648 | 0.4648 | 0.4648 | 0.0 | 94.00 Neigh | 0.023375 | 0.023375 | 0.023375 | 0.0 | 4.73 Comm | 0.0013641 | 0.0013641 | 0.0013641 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00493 | | | 1.00 Nlocal: 3213 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18840 ave 18840 max 18840 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: 1.0615e+06 ave 1.0615e+06 max 1.0615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1061498 Ave neighs/atom = 330.37597 Neighbor list builds = 1 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 = 9 30 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) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13601.682 0 -13601.682 0.58009068 Loop time of 6.81e-07 on 1 procs for 0 steps with 3213 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 3213 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18806 ave 18806 max 18806 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: 1.06159e+06 ave 1.06159e+06 max 1.06159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1061590 Ave neighs/atom = 330.40461 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 = 9 30 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) = 12.49 | 12.49 | 12.49 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 -13601.682 -13601.682 41.419162 144.56907 6.3583749 0.58009068 0.58009068 19.38422 -3.2516035 -14.392344 2.2040123 5894.5206 Loop time of 8.72e-07 on 1 procs for 0 steps with 3213 atoms 458.7% 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 | | 8.72e-07 | | |100.00 Nlocal: 3213 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18806 ave 18806 max 18806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530795 ave 530795 max 530795 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06159e+06 ave 1.06159e+06 max 1.06159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1061590 Ave neighs/atom = 330.40461 Neighbor list builds = 0 Dangerous builds = 0 3213 -13601.6820101897 eV 2.2040123379602 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:52