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 = 4.9355448 4.9355448 4.9355448 Created orthogonal box = (0 -64.729063 0) to (45.77036 64.729063 6.9799144) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5154158 8.2792988 6.9799144 Created 682 atoms using lattice units in orthogonal box = (0 -64.729063 0) to (45.77036 64.729063 6.9799144) create_atoms CPU = 0.001 seconds 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.5154158 8.2792988 6.9799144 Created 690 atoms using lattice units in orthogonal box = (0 -64.729063 0) to (45.77036 64.729063 6.9799144) create_atoms CPU = 0.001 seconds 690 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 7 19 1 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 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1372 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_370271093517_004#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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 6.735 | 6.735 | 6.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2641.1406 0 -2641.1406 9862.9132 240 0 -2777.6447 0 -2777.6447 166.26541 Loop time of 5.31558 on 1 procs for 240 steps with 1372 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 = -2641.14057765497 -2777.64225136782 -2777.64473699502 Force two-norm initial, final = 137.93926 0.13143572 Force max component initial, final = 45.464127 0.01618259 Final line search alpha, max atom move = 1 0.01618259 Iterations, force evaluations = 240 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1914 | 5.1914 | 5.1914 | 0.0 | 97.66 Neigh | 0.094096 | 0.094096 | 0.094096 | 0.0 | 1.77 Comm | 0.019856 | 0.019856 | 0.019856 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01021 | | | 0.19 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12130 ave 12130 max 12130 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: 524876 ave 524876 max 524876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524876 Ave neighs/atom = 382.56268 Neighbor list builds = 7 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.735 | 6.735 | 6.735 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240 0 -2777.6447 0 -2777.6447 166.26541 41358.401 243 0 -2777.7068 0 -2777.7068 14.866141 41372.415 Loop time of 0.0702583 on 1 procs for 3 steps with 1372 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2777.64473699501 -2777.7065880852 -2777.7067588068 Force two-norm initial, final = 47.866263 0.70988843 Force max component initial, final = 38.523769 0.53729492 Final line search alpha, max atom move = 0.00067794345 0.00036425557 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069216 | 0.069216 | 0.069216 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024541 | 0.00024541 | 0.00024541 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007967 | | | 1.13 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12163 ave 12163 max 12163 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: 524888 ave 524888 max 524888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524888 Ave neighs/atom = 382.57143 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 6.991 | 6.991 | 6.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2777.7068 0 -2777.7068 14.866141 Loop time of 5.81e-07 on 1 procs for 0 steps with 1372 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12163 ave 12163 max 12163 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: 524888 ave 524888 max 524888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524888 Ave neighs/atom = 382.57143 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 6.991 | 6.991 | 6.991 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 -2777.7068 -2777.7068 45.857313 129.22842 6.9814277 14.866141 14.866141 11.039106 12.747675 20.811643 3.2872608 3775.4133 Loop time of 5.11e-07 on 1 procs for 0 steps with 1372 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12163 ave 12163 max 12163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262444 ave 262444 max 262444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524888 ave 524888 max 524888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524888 Ave neighs/atom = 382.57143 Neighbor list builds = 0 Dangerous builds = 0 1372 -2777.7067588068 eV 3.28726079237707 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05