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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -65.043295 0.0000000) to (45.990000 65.043295 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2455555 6.0221927 5.1100000 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.043295 0.0000000) to (45.990000 65.043295 5.1100000) create_atoms CPU = 0.010 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2455555 6.0221927 5.1100000 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.043295 0.0000000) to (45.990000 65.043295 5.1100000) create_atoms CPU = 0.009 seconds 1299 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 17 46 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 2583 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_849011491644_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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 17 46 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 5.314 | 5.314 | 5.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9057.7129 0 -9057.7129 8572.6977 49 0 -9119.7564 0 -9119.7564 -172.93785 Loop time of 6.9644 on 1 procs for 49 steps with 2583 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 = -9057.71293517483 -9119.74944600035 -9119.7563636103 Force two-norm initial, final = 70.753099 0.24159357 Force max component initial, final = 14.794597 0.039140417 Final line search alpha, max atom move = 1.0000000 0.039140417 Iterations, force evaluations = 49 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8971 | 6.8971 | 6.8971 | 0.0 | 99.03 Neigh | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.38 Comm | 0.018221 | 0.018221 | 0.018221 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02243 | | | 0.32 Nlocal: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8812.00 ave 8812 max 8812 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: 149180.0 ave 149180 max 149180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149180 Ave neighs/atom = 57.754549 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 17 46 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.314 | 5.314 | 5.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -9119.7564 0 -9119.7564 -172.93785 30571.506 50 0 -9119.76 0 -9119.76 -461.21793 30577.755 Loop time of 0.261401 on 1 procs for 1 steps with 2583 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 = -9119.7563636103 -9119.7563636103 -9119.76003439959 Force two-norm initial, final = 15.533758 5.3910625 Force max component initial, final = 13.815289 4.7859400 Final line search alpha, max atom move = 7.2383576e-05 0.00034642345 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25874 | 0.25874 | 0.25874 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005956 | 0.0005956 | 0.0005956 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002062 | | | 0.79 Nlocal: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8794.00 ave 8794 max 8794 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: 147860.0 ave 147860 max 147860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147860 Ave neighs/atom = 57.243515 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 17 46 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9119.76 0 -9119.76 -461.21793 Loop time of 6.185e-06 on 1 procs for 0 steps with 2583 atoms 194.0% 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 | | 6.185e-06 | | |100.00 Nlocal: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8794.00 ave 8794 max 8794 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: 147676.0 ave 147676 max 147676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147676 Ave neighs/atom = 57.172280 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 17 46 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 5.452 | 5.452 | 5.452 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 -9119.76 -9119.76 46.00934 130.08659 5.108896 -461.21793 -461.21793 -129.44362 -1003.4964 -250.71376 2.3456676 1301.6732 Loop time of 7.016e-06 on 1 procs for 0 steps with 2583 atoms 256.6% 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 | | 7.016e-06 | | |100.00 Nlocal: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8794.00 ave 8794 max 8794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73838.0 ave 73838 max 73838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147676.0 ave 147676 max 147676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147676 Ave neighs/atom = 57.172280 Neighbor list builds = 0 Dangerous builds = 0 2583 -9119.76003439959 eV 2.34566759553824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08