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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -53.439378 0.0000000) to (43.633070 53.439378 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3794196 5.1243240 5.8968992 Created 1752 atoms using lattice units in orthogonal box = (0.0000000 -53.439378 0.0000000) to (43.633070 53.439378 8.8453488) create_atoms CPU = 0.002 seconds 1752 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3794196 5.1243240 5.8968992 Created 1760 atoms using lattice units in orthogonal box = (0.0000000 -53.439378 0.0000000) to (43.633070 53.439378 8.8453488) create_atoms CPU = 0.002 seconds 1760 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 32 3 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3512 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_110119204723_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.501 | 6.501 | 6.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14159.512 0 -14159.512 52522.751 107 0 -14850.785 0 -14850.785 11644.844 Loop time of 40.7471 on 1 procs for 107 steps with 3512 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 = -14159.5120582391 -14850.7718129725 -14850.7852933156 Force two-norm initial, final = 510.94397 0.54038816 Force max component initial, final = 85.471927 0.070862190 Final line search alpha, max atom move = 1.0000000 0.070862190 Iterations, force evaluations = 107 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.628 | 40.628 | 40.628 | 0.0 | 99.71 Neigh | 0.058898 | 0.058898 | 0.058898 | 0.0 | 0.14 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03564 | | | 0.09 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9531.00 ave 9531 max 9531 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: 446480.0 ave 446480 max 446480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446480 Ave neighs/atom = 127.12984 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.502 | 6.502 | 6.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -14850.785 0 -14850.785 11644.844 41249.826 114 0 -14852.154 0 -14852.154 -15.841743 41527.47 Loop time of 1.97984 on 1 procs for 7 steps with 3512 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 = -14850.7852933156 -14852.153233374 -14852.15389052 Force two-norm initial, final = 543.97060 2.6994410 Force max component initial, final = 431.99251 2.0148722 Final line search alpha, max atom move = 9.5254497e-05 0.00019192564 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9742 | 1.9742 | 1.9742 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075935 | 0.00075935 | 0.00075935 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004912 | | | 0.25 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9517.00 ave 9517 max 9517 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: 446048.0 ave 446048 max 446048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446048 Ave neighs/atom = 127.00683 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.639 | 6.639 | 6.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14852.154 0 -14852.154 -15.841743 Loop time of 2.169e-06 on 1 procs for 0 steps with 3512 atoms 184.4% 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 | | 2.169e-06 | | |100.00 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9502.00 ave 9502 max 9502 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: 438976.0 ave 438976 max 438976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438976 Ave neighs/atom = 124.99317 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.639 | 6.639 | 6.639 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 -14852.154 -14852.154 43.637393 106.94665 8.89835 -15.841743 -15.841743 -77.74374 58.231434 -28.012923 2.2207065 2628.1979 Loop time of 2.234e-06 on 1 procs for 0 steps with 3512 atoms 268.6% 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 | | 2.234e-06 | | |100.00 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9502.00 ave 9502 max 9502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219488.0 ave 219488 max 219488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438976.0 ave 438976 max 438976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438976 Ave neighs/atom = 124.99317 Neighbor list builds = 0 Dangerous builds = 0 3512 -14852.15389052 eV 2.22070647969131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43