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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -51.189639 0.0000000) to (36.196541 51.189639 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7152433 4.9393511 4.7943490 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -51.189639 0.0000000) to (36.196541 51.189639 4.7943490) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7152433 4.9393511 4.7943490 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -51.189639 0.0000000) to (36.196541 51.189639 4.7943490) create_atoms CPU = 0.001 seconds 458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 914 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 15.34 | 15.34 | 15.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 73153.634 0 73153.634 39060569 111 0 -32416.775 0 -32416.775 218699.2 Loop time of 4.59666 on 1 procs for 111 steps with 914 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 73153.6337703752 -32416.7425464989 -32416.7748195548 Force two-norm initial, final = 474050.09 3.7023556 Force max component initial, final = 155695.97 0.73450479 Final line search alpha, max atom move = 0.099847149 0.073338210 Iterations, force evaluations = 111 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.356 | 4.356 | 4.356 | 0.0 | 94.76 Neigh | 0.14799 | 0.14799 | 0.14799 | 0.0 | 3.22 Comm | 0.070462 | 0.070462 | 0.070462 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02221 | | | 0.48 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25237.0 ave 25237 max 25237 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: 1.71137e+06 ave 1.71137e+06 max 1.71137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1711368 Ave neighs/atom = 1872.3939 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.34 | 15.34 | 15.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -32416.775 0 -32416.775 218699.2 17766.782 384 0 -32946.482 0 -32946.482 -5636.9584 17762.509 Loop time of 9.00955 on 1 procs for 273 steps with 914 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32416.7748195548 -32946.4654930396 -32946.4816861927 Force two-norm initial, final = 12606.268 132.64721 Force max component initial, final = 12008.204 75.447523 Final line search alpha, max atom move = 2.5449347e-05 0.0019200902 Iterations, force evaluations = 273 377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2321 | 8.2321 | 8.2321 | 0.0 | 91.37 Neigh | 0.36854 | 0.36854 | 0.36854 | 0.0 | 4.09 Comm | 0.082189 | 0.082189 | 0.082189 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3267 | | | 3.63 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24243.0 ave 24243 max 24243 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: 1.70422e+06 ave 1.70422e+06 max 1.70422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704220 Ave neighs/atom = 1864.5733 Neighbor list builds = 5 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.85 | 14.85 | 14.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32946.482 0 -32946.482 -5636.9584 Loop time of 1.0495e-05 on 1 procs for 0 steps with 914 atoms 114.3% 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 | | 1.049e-05 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24137.0 ave 24137 max 24137 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: 1.70821e+06 ave 1.70821e+06 max 1.70821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708208 Ave neighs/atom = 1868.9365 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.85 | 14.85 | 14.85 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 -32946.482 -32946.482 36.419603 96.561191 5.0508733 -5636.9584 -5636.9584 -3797.9804 -5943.411 -7169.4836 2.7815218 4575.99 Loop time of 2.1555e-05 on 1 procs for 0 steps with 914 atoms 129.9% 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 | | 2.156e-05 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24137.0 ave 24137 max 24137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854104.0 ave 854104 max 854104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.70821e+06 ave 1.70821e+06 max 1.70821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708208 Ave neighs/atom = 1868.9365 Neighbor list builds = 0 Dangerous builds = 0 914 -32946.4816861927 eV 2.78152181710954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14