LAMMPS (30 Jul 2021) 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 = 4.0397985 4.0397985 4.0397985 Created orthogonal box = (0.0000000 -52.981460 0.0000000) to (37.463550 52.981460 5.7131378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9699627 6.7766984 5.7131378 Created 683 atoms using lattice units in orthogonal box = (0.0000000 -52.981460 0.0000000) to (37.463550 52.981460 5.7131378) create_atoms CPU = 0.002 seconds 683 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9699627 6.7766984 5.7131378 Created 691 atoms using lattice units in orthogonal box = (0.0000000 -52.981460 0.0000000) to (37.463550 52.981460 5.7131378) create_atoms CPU = 0.002 seconds 691 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 7 18 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 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1374 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_279544746097_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 6.743 | 6.743 | 6.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3828.3653 0 -3828.3653 14988.902 139 0 -3952.9898 0 -3952.9898 558.86333 Loop time of 6.26344 on 1 procs for 139 steps with 1374 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3828.36525716025 -3952.98587971295 -3952.98978630922 Force two-norm initial, final = 89.058192 0.20166644 Force max component initial, final = 23.050531 0.018937998 Final line search alpha, max atom move = 1.0000000 0.018937998 Iterations, force evaluations = 139 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0882 | 6.0882 | 6.0882 | 0.0 | 97.20 Neigh | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.89 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02311 | | | 0.37 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12426.0 ave 12426 max 12426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556428.0 ave 556428 max 556428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556428 Ave neighs/atom = 404.96943 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.746 | 6.746 | 6.746 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139 0 -3952.9898 0 -3952.9898 558.86333 22679.712 144 0 -3953.3036 0 -3953.3036 9.7880779 22694.879 Loop time of 0.164983 on 1 procs for 5 steps with 1374 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 = -3952.98978630923 -3953.30131493737 -3953.3036472599 Force two-norm initial, final = 108.35854 1.0255610 Force max component initial, final = 85.295800 0.88848582 Final line search alpha, max atom move = 0.00013718147 0.00012188379 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16161 | 0.16161 | 0.16161 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066307 | 0.00066307 | 0.00066307 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002708 | | | 1.64 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12781.0 ave 12781 max 12781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554824.0 ave 554824 max 554824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554824 Ave neighs/atom = 403.80204 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 6.884 | 6.884 | 6.884 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3953.3036 0 -3953.3036 9.7880779 Loop time of 2.072e-06 on 1 procs for 0 steps with 1374 atoms 193.1% 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 | | 2.072e-06 | | |100.00 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12712.0 ave 12712 max 12712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550462.0 ave 550462 max 550462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550462 Ave neighs/atom = 400.62737 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 6.884 | 6.884 | 6.884 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 -3953.3036 -3953.3036 37.62373 105.54572 5.7151207 9.7880779 9.7880779 -28.960475 -4.4209523 62.745661 2.6859368 1534.3127 Loop time of 2.223e-06 on 1 procs for 0 steps with 1374 atoms 269.9% 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 | | 2.223e-06 | | |100.00 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12712.0 ave 12712 max 12712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 275231.0 ave 275231 max 275231 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550462.0 ave 550462 max 550462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550462 Ave neighs/atom = 400.62737 Neighbor list builds = 0 Dangerous builds = 0 1374 -3953.3036472599 eV 2.68593676809274 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06