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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -70.516606 0.0000000) to (49.860000 70.516606 5.5400000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7711112 6.5289527 5.5400000 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -70.516606 0.0000000) to (49.860000 70.516606 5.5400000) create_atoms CPU = 0.010 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7711112 6.5289527 5.5400000 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -70.516606 0.0000000) to (49.860000 70.516606 5.5400000) create_atoms CPU = 0.009 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 44 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 8 atoms, new total = 2588 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_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 44 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) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14784.596 0 -14784.596 12331.93 23 0 -14891.9 0 -14891.9 3547.3554 Loop time of 3.75542 on 1 procs for 23 steps with 2588 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14784.5955333095 -14891.8873579419 -14891.8995588094 Force two-norm initial, final = 95.279390 0.35096560 Force max component initial, final = 15.987091 0.077539785 Final line search alpha, max atom move = 1.0000000 0.077539785 Iterations, force evaluations = 23 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7366 | 3.7366 | 3.7366 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082409 | 0.0082409 | 0.0082409 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0106 | | | 0.28 Nlocal: 2588.00 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992.00 ave 8992 max 8992 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: 201048.0 ave 201048 max 201048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201048 Ave neighs/atom = 77.684699 Neighbor list builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 44 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -14891.9 0 -14891.9 3547.3554 38956.815 25 0 -14891.934 0 -14891.934 1453.2669 39001.814 Loop time of 0.471839 on 1 procs for 2 steps with 2588 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14891.8995588094 -14891.9335901841 -14891.9337189424 Force two-norm initial, final = 83.710260 0.39721508 Force max component initial, final = 60.784084 0.16804750 Final line search alpha, max atom move = 0.00040546374 6.8137166e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46725 | 0.46725 | 0.46725 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010368 | 0.0010368 | 0.0010368 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00355 | | | 0.75 Nlocal: 2588.00 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992.00 ave 8992 max 8992 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: 200548.0 ave 200548 max 200548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200548 Ave neighs/atom = 77.491499 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 44 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14891.934 0 -14891.934 1453.2669 Loop time of 6.595e-06 on 1 procs for 0 steps with 2588 atoms 197.1% 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 | | 6.595e-06 | | |100.00 Nlocal: 2588.00 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992.00 ave 8992 max 8992 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: 200540.0 ave 200540 max 200540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200540 Ave neighs/atom = 77.488408 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 44 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) = 5.839 | 5.839 | 5.839 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 -14891.934 -14891.934 49.885369 141.03321 5.5435788 1453.2669 1453.2669 -4.0322525 4370.7406 -6.9077729 2.6153851 1402.3283 Loop time of 6.986e-06 on 1 procs for 0 steps with 2588 atoms 286.3% 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 | | 6.986e-06 | | |100.00 Nlocal: 2588.00 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992.00 ave 8992 max 8992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100270.0 ave 100270 max 100270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200540.0 ave 200540 max 200540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200540 Ave neighs/atom = 77.488408 Neighbor list builds = 0 Dangerous builds = 0 2588 -14891.9337189424 eV 2.61538513756912 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05