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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -29.929368 0.0000000) to (14.963454 29.929368 2.4599767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8309237 2.8309237 2.4599767 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -29.929368 0.0000000) to (14.963454 29.929368 2.4599767) create_atoms CPU = 0.001 seconds 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8309237 2.8309237 2.4599767 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -29.929368 0.0000000) to (14.963454 29.929368 2.4599767) create_atoms CPU = 0.000 seconds 149 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 16 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 292 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3620.0561 0 -3620.0561 74306.827 68 0 -3686.9217 0 -3686.9217 -24080.857 Loop time of 2.468 on 1 procs for 68 steps with 292 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 = -3620.05609320417 -3686.91852430527 -3686.92172165263 Force two-norm initial, final = 128.93135 0.46331373 Force max component initial, final = 38.555149 0.057709432 Final line search alpha, max atom move = 0.80353087 0.046371310 Iterations, force evaluations = 68 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4569 | 2.4569 | 2.4569 | 0.0 | 99.55 Neigh | 0.0040283 | 0.0040283 | 0.0040283 | 0.0 | 0.16 Comm | 0.0045829 | 0.0045829 | 0.0045829 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002528 | | | 0.10 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853.00 ave 4853 max 4853 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: 73264.0 ave 73264 max 73264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73264 Ave neighs/atom = 250.90411 Neighbor list builds = 1 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3686.9217 0 -3686.9217 -24080.857 2203.385 107 0 -3689.4698 0 -3689.4698 8197.7833 2195.0936 Loop time of 0.799167 on 1 procs for 39 steps with 292 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 = -3686.92172165263 -3689.4672566631 -3689.46983492987 Force two-norm initial, final = 135.09632 6.8386885 Force max component initial, final = 130.58413 4.4682259 Final line search alpha, max atom move = 0.00016898205 0.00075505000 Iterations, force evaluations = 39 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7918 | 0.7918 | 0.7918 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005927 | | | 0.74 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853.00 ave 4853 max 4853 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: 73624.0 ave 73624 max 73624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73624 Ave neighs/atom = 252.13699 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3689.4698 0 -3689.4698 8197.7833 Loop time of 1.681e-06 on 1 procs for 0 steps with 292 atoms 178.5% 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 | | 1.681e-06 | | |100.00 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4783.00 ave 4783 max 4783 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: 73246.0 ave 73246 max 73246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73246 Ave neighs/atom = 250.84247 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.605 | 4.605 | 4.605 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 -3689.4698 -3689.4698 15.361002 59.858736 2.3872942 8197.7833 8197.7833 -3347.959 29700.649 -1759.3399 2.0334888 181.49376 Loop time of 1.388e-06 on 1 procs for 0 steps with 292 atoms 216.1% 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 | | 1.388e-06 | | |100.00 Nlocal: 292.000 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4783.00 ave 4783 max 4783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36623.0 ave 36623 max 36623 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73246.0 ave 73246 max 73246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73246 Ave neighs/atom = 250.84247 Neighbor list builds = 0 Dangerous builds = 0 292 -3689.46983492987 eV 2.03348879065067 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03