LAMMPS (23 Jun 2022) 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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0 -56.441795 0) to (28.220898 56.441795 3.6133157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0890143 5.0890143 3.6133157 Created 488 atoms using lattice units in orthogonal box = (0 -56.441795 0) to (28.220898 56.441795 3.6133157) create_atoms CPU = 0.000 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0890143 5.0890143 3.6133157 Created 490 atoms using lattice units in orthogonal box = (0 -56.441795 0) to (28.220898 56.441795 3.6133157) create_atoms CPU = 0.000 seconds 490 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 978 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_070797404269_002#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:187) 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3165.4518 0 -3165.4518 107035.76 73 0 -3454.1043 0 -3454.1043 10834.782 Loop time of 1.83064 on 1 procs for 73 steps with 978 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 = -3165.4518264827 -3454.10152746907 -3454.10430160258 Force two-norm initial, final = 385.36421 0.19579532 Force max component initial, final = 75.452779 0.030799422 Final line search alpha, max atom move = 1 0.030799422 Iterations, force evaluations = 73 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8252 | 1.8252 | 1.8252 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031642 | 0.0031642 | 0.0031642 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002227 | | | 0.12 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190 ave 6190 max 6190 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: 84888 ave 84888 max 84888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84888 Ave neighs/atom = 86.797546 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -3454.1043 0 -3454.1043 10834.782 11510.854 79 0 -3454.3964 0 -3454.3964 445.09255 11563.189 Loop time of 0.106602 on 1 procs for 6 steps with 978 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 = -3454.10430160258 -3454.39377694894 -3454.39637659412 Force two-norm initial, final = 142.03203 7.1745631 Force max component initial, final = 113.16032 6.9075846 Final line search alpha, max atom move = 0.00010996167 0.00075956954 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10577 | 0.10577 | 0.10577 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016867 | 0.00016867 | 0.00016867 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006606 | | | 0.62 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159 ave 6159 max 6159 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: 84352 ave 84352 max 84352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84352 Ave neighs/atom = 86.249489 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.811 | 4.811 | 4.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3454.3964 0 -3454.3964 445.09255 Loop time of 7.02e-07 on 1 procs for 0 steps with 978 atoms 142.5% 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 | | 7.02e-07 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164 ave 6164 max 6164 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: 84272 ave 84272 max 84272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84272 Ave neighs/atom = 86.167689 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.811 | 4.811 | 4.811 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 -3454.3964 -3454.3964 28.194641 113.46225 3.6145952 445.09255 445.09255 212.8362 962.00987 160.43158 2.2989186 154.6623 Loop time of 5.1e-07 on 1 procs for 0 steps with 978 atoms 196.1% 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 | | 5.1e-07 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42136 ave 42136 max 42136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84272 ave 84272 max 84272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84272 Ave neighs/atom = 86.167689 Neighbor list builds = 0 Dangerous builds = 0 978 -3454.39637659412 eV 2.29891859776404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02