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 = 4.0409265 4.0409265 4.0409265 Created orthogonal box = (0.0000000 -41.209526 0.0000000) to (35.688496 41.209526 6.9990900) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4056275 6.3399271 6.9990900 Created 622 atoms using lattice units in orthogonal box = (0.0000000 -41.209526 0.0000000) to (35.688496 41.209526 6.9990900) create_atoms CPU = 0.001 seconds 622 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4056275 6.3399271 6.9990900 Created 629 atoms using lattice units in orthogonal box = (0.0000000 -41.209526 0.0000000) to (35.688496 41.209526 6.9990900) create_atoms CPU = 0.001 seconds 629 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1250 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_338600200739_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.880 | 5.880 | 5.880 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4495.7572 0 -4495.7572 45007.725 101 0 -4862.6626 0 -4862.6626 9432.1799 Loop time of 2.99182 on 1 procs for 101 steps with 1250 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4495.75716872737 -4862.65812243456 -4862.66261915035 Force two-norm initial, final = 567.40566 0.18227887 Force max component initial, final = 143.78124 0.066075057 Final line search alpha, max atom move = 0.83644375 0.055268068 Iterations, force evaluations = 101 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8812 | 2.8812 | 2.8812 | 0.0 | 96.30 Neigh | 0.085733 | 0.085733 | 0.085733 | 0.0 | 2.87 Comm | 0.013766 | 0.013766 | 0.013766 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01113 | | | 0.37 Nlocal: 1250.00 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8442.00 ave 8442 max 8442 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: 308192.0 ave 308192 max 308192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308192 Ave neighs/atom = 246.55360 Neighbor list builds = 5 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.880 | 5.880 | 5.880 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -4862.6626 0 -4862.6626 9432.1799 20587.207 114 0 -4863.9593 0 -4863.9593 -19.700367 20818.018 Loop time of 0.278018 on 1 procs for 13 steps with 1250 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 = -4862.66261915037 -4863.95469520845 -4863.95927120837 Force two-norm initial, final = 240.22197 0.89305484 Force max component initial, final = 214.48536 0.67768341 Final line search alpha, max atom move = 0.00012896355 8.7396462e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25585 | 0.25585 | 0.25585 | 0.0 | 92.03 Neigh | 0.016556 | 0.016556 | 0.016556 | 0.0 | 5.96 Comm | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004471 | | | 1.61 Nlocal: 1250.00 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8386.00 ave 8386 max 8386 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: 306952.0 ave 306952 max 306952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306952 Ave neighs/atom = 245.56160 Neighbor list builds = 1 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.018 | 6.018 | 6.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4863.9593 0 -4863.9593 -19.700367 Loop time of 1.535e-06 on 1 procs for 0 steps with 1250 atoms 130.3% 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 | | 1.535e-06 | | |100.00 Nlocal: 1250.00 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8386.00 ave 8386 max 8386 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: 306964.0 ave 306964 max 306964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306964 Ave neighs/atom = 245.57120 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.018 | 6.018 | 6.018 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 -4863.9593 -4863.9593 35.703057 83.476618 6.9850437 -19.700367 -19.700367 -52.176505 -20.632948 13.708352 2.5478535 1100.2249 Loop time of 1.632e-06 on 1 procs for 0 steps with 1250 atoms 183.8% 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 | | 1.632e-06 | | |100.00 Nlocal: 1250.00 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8386.00 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153482.0 ave 153482 max 153482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306964.0 ave 306964 max 306964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306964 Ave neighs/atom = 245.57120 Neighbor list builds = 0 Dangerous builds = 0 1250 -4863.95927120837 eV 2.54785350693261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03