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 -44.282040 0.0000000) to (31.310392 44.282040 3.4789324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2520285 4.0999611 3.4789324 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -44.282040 0.0000000) to (31.310392 44.282040 3.4789324) create_atoms CPU = 0.002 seconds 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2520285 4.0999611 3.4789324 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -44.282040 0.0000000) to (31.310392 44.282040 3.4789324) create_atoms CPU = 0.002 seconds 649 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 = 9 24 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 11 atoms, new total = 1287 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 = 9 24 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) = 5.888 | 5.888 | 5.888 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15813.088 0 -15813.088 128886.93 442 0 -16413.952 0 -16413.952 120116.57 Loop time of 91.1644 on 1 procs for 442 steps with 1287 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 = -15813.0875124157 -16413.9376950894 -16413.9522610583 Force two-norm initial, final = 587.12172 1.0745863 Force max component initial, final = 185.51286 0.072383834 Final line search alpha, max atom move = 0.31938698 0.023118454 Iterations, force evaluations = 442 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.594 | 90.594 | 90.594 | 0.0 | 99.37 Neigh | 0.37795 | 0.37795 | 0.37795 | 0.0 | 0.41 Comm | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07678 | | | 0.08 Nlocal: 1287.00 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11098.0 ave 11098 max 11098 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: 313862.0 ave 313862 max 313862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313862 Ave neighs/atom = 243.87102 Neighbor list builds = 17 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 = 9 24 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 : 442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step Temp E_pair E_mol TotEng Press Volume 442 0 -16413.952 0 -16413.952 120116.57 9646.9962 467 0 -16435.628 0 -16435.628 -6192.9229 9801.4287 Loop time of 2.45735 on 1 procs for 25 steps with 1287 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 = -16413.9522610582 -16435.6255605456 -16435.6275167801 Force two-norm initial, final = 1883.6265 19.568094 Force max component initial, final = 1883.5844 13.647266 Final line search alpha, max atom move = 0.0019554819 0.026686982 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.441 | 2.441 | 2.441 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026533 | 0.0026533 | 0.0026533 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01373 | | | 0.56 Nlocal: 1287.00 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11054.0 ave 11054 max 11054 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: 311462.0 ave 311462 max 311462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311462 Ave neighs/atom = 242.00622 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 = 9 24 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) = 6.027 | 6.027 | 6.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16435.628 0 -16435.628 -6192.9229 Loop time of 2.399e-06 on 1 procs for 0 steps with 1287 atoms 166.7% 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 | | 2.399e-06 | | |100.00 Nlocal: 1287.00 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082.0 ave 11082 max 11082 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: 312234.0 ave 312234 max 312234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312234 Ave neighs/atom = 242.60606 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 = 9 24 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) = 6.027 | 6.027 | 6.027 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 -16435.628 -16435.628 31.070795 88.564081 3.561881 -6192.9229 -6192.9229 -2197.9935 -14096.754 -2284.0207 2.0341052 6012.6356 Loop time of 2.317e-06 on 1 procs for 0 steps with 1287 atoms 172.6% 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 | | 2.317e-06 | | |100.00 Nlocal: 1287.00 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082.0 ave 11082 max 11082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156117.0 ave 156117 max 156117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312234.0 ave 312234 max 312234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312234 Ave neighs/atom = 242.60606 Neighbor list builds = 0 Dangerous builds = 0 1287 -16435.6275167801 eV 2.03410524182747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:34