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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -64.901944 0.0000000) to (45.892605 64.901944 5.0991783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2323291 6.0094393 5.0991783 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -64.901944 0.0000000) to (45.892605 64.901944 5.0991783) create_atoms CPU = 0.003 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2323291 6.0094393 5.0991783 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -64.901944 0.0000000) to (45.892605 64.901944 5.0991783) create_atoms CPU = 0.003 seconds 1298 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 12 34 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2592 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_960699513424_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 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 16099.445 0 16099.445 6443024.8 889 0 -10996.358 0 -10996.358 13970.713 Loop time of 30.8785 on 1 procs for 889 steps with 2592 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 = 16099.4449924271 -10996.3494336183 -10996.3583041885 Force two-norm initial, final = 92221.828 0.43118448 Force max component initial, final = 21528.564 0.067165910 Final line search alpha, max atom move = 1.0000000 0.067165910 Iterations, force evaluations = 889 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.547 | 29.547 | 29.547 | 0.0 | 95.69 Neigh | 0.94875 | 0.94875 | 0.94875 | 0.0 | 3.07 Comm | 0.20506 | 0.20506 | 0.20506 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1774 | | | 0.57 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12966.0 ave 12966 max 12966 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: 427604.0 ave 427604 max 427604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427604 Ave neighs/atom = 164.97068 Neighbor list builds = 37 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 889 0 -10996.358 0 -10996.358 13970.713 30376.002 918 0 -11024.518 0 -11024.518 -0.33579049 30528.596 Loop time of 0.687042 on 1 procs for 29 steps with 2592 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 = -10996.3583041886 -11024.517086205 -11024.5180194374 Force two-norm initial, final = 1498.0883 3.3295804 Force max component initial, final = 1120.7302 1.0792432 Final line search alpha, max atom move = 0.00017358849 0.00018734421 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59672 | 0.59672 | 0.59672 | 0.0 | 86.85 Neigh | 0.069825 | 0.069825 | 0.069825 | 0.0 | 10.16 Comm | 0.0039756 | 0.0039756 | 0.0039756 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01652 | | | 2.40 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13188.0 ave 13188 max 13188 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: 429112.0 ave 429112 max 429112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429112 Ave neighs/atom = 165.55247 Neighbor list builds = 3 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 9.933 | 9.933 | 9.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11024.518 0 -11024.518 -0.33579049 Loop time of 2.021e-06 on 1 procs for 0 steps with 2592 atoms 197.9% 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 | | 2.021e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13187.0 ave 13187 max 13187 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: 429116.0 ave 429116 max 429116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429116 Ave neighs/atom = 165.55401 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 9.933 | 9.933 | 9.933 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 -11024.518 -11024.518 46.239997 133.05281 4.962094 -0.33579049 -0.33579049 57.068696 -31.683401 -26.392666 2.3481066 6722.5928 Loop time of 1.994e-06 on 1 procs for 0 steps with 2592 atoms 200.6% 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 | | 1.994e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13187.0 ave 13187 max 13187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214558.0 ave 214558 max 214558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429116.0 ave 429116 max 429116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429116 Ave neighs/atom = 165.55401 Neighbor list builds = 0 Dangerous builds = 0 2592 -11024.5180194374 eV 2.3481066206383 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32