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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -50.415946 0.0000000) to (17.823516 50.415946 4.8509466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6209115 5.6013906 4.8509466 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -50.415946 0.0000000) to (17.823516 50.415946 4.8509466) create_atoms CPU = 0.001 seconds 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6209115 5.6013906 4.8509466 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -50.415946 0.0000000) to (17.823516 50.415946 4.8509466) create_atoms CPU = 0.001 seconds 434 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 852 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3380.9986 0 -3380.9986 -289.7104 24 0 -3394.7038 0 -3394.7038 -672.30752 Loop time of 0.348439 on 1 procs for 24 steps with 852 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 = -3380.99859879057 -3394.7007303374 -3394.70379139749 Force two-norm initial, final = 17.346584 0.18879048 Force max component initial, final = 5.1277463 0.039914631 Final line search alpha, max atom move = 1.0000000 0.039914631 Iterations, force evaluations = 24 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34446 | 0.34446 | 0.34446 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023313 | 0.0023313 | 0.0023313 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001647 | | | 0.47 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518.00 ave 7518 max 7518 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: 168648.0 ave 168648 max 168648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168648 Ave neighs/atom = 197.94366 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -3394.7038 0 -3394.7038 -672.30752 8718.0184 26 0 -3394.7219 0 -3394.7219 2751.7395 8711.1377 Loop time of 0.0425892 on 1 procs for 2 steps with 852 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 = -3394.70379139749 -3394.71942245521 -3394.72191649632 Force two-norm initial, final = 38.396972 0.19848214 Force max component initial, final = 37.559117 0.043555558 Final line search alpha, max atom move = 9.3837709e-05 4.0871537e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041348 | 0.041348 | 0.041348 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026491 | 0.00026491 | 0.00026491 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009763 | | | 2.29 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518.00 ave 7518 max 7518 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: 169340.0 ave 169340 max 169340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169340 Ave neighs/atom = 198.75587 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.164 | 5.164 | 5.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3394.7219 0 -3394.7219 2751.7395 Loop time of 1.559e-06 on 1 procs for 0 steps with 852 atoms 128.3% 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 | | 1.559e-06 | | |100.00 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518.00 ave 7518 max 7518 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: 169336.0 ave 169336 max 169336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169336 Ave neighs/atom = 198.75117 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.164 | 5.164 | 5.164 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 -3394.7219 -3394.7219 17.827463 100.83189 4.8460448 2751.7395 2751.7395 4.8815843 8252.5063 -2.1694114 2.2718672 444.82662 Loop time of 1.533e-06 on 1 procs for 0 steps with 852 atoms 195.7% 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 | | 1.533e-06 | | |100.00 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518.00 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84668.0 ave 84668 max 84668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169336.0 ave 169336 max 169336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169336 Ave neighs/atom = 198.75117 Neighbor list builds = 0 Dangerous builds = 0 852 -3394.72191649632 eV 2.27186724086221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00