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 = 3.5878697 3.5878697 3.5878697 Created orthogonal box = (0.0000000 -35.878697 0.0000000) to (17.939349 35.878697 3.5878697) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0230176 5.0230176 3.5878697 Created 199 atoms using lattice units in orthogonal box = (0.0000000 -35.878697 0.0000000) to (17.939349 35.878697 3.5878697) create_atoms CPU = 0.002 seconds 199 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0230176 5.0230176 3.5878697 Created 201 atoms using lattice units in orthogonal box = (0.0000000 -35.878697 0.0000000) to (17.939349 35.878697 3.5878697) create_atoms CPU = 0.001 seconds 201 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 5 18 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 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 400 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_987541074959_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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 4.487 | 4.487 | 4.487 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1305.5527 0 -1305.5527 66210.687 73 0 -1402.9199 0 -1402.9199 7897.1608 Loop time of 2.49066 on 1 procs for 73 steps with 400 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 = -1305.55267186359 -1402.9186344892 -1402.91986893002 Force two-norm initial, final = 204.24701 0.10648103 Force max component initial, final = 78.267335 0.030526780 Final line search alpha, max atom move = 1.0000000 0.030526780 Iterations, force evaluations = 73 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4452 | 2.4452 | 2.4452 | 0.0 | 98.17 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 0.82 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01046 | | | 0.42 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810.00 ave 4810 max 4810 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: 80368.0 ave 80368 max 80368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80368 Ave neighs/atom = 200.92000 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -1402.9199 0 -1402.9199 7897.1608 4618.5962 79 0 -1403.0426 0 -1403.0426 -132.07083 4644.5414 Loop time of 0.155597 on 1 procs for 6 steps with 400 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 = -1402.91986893002 -1403.0412873387 -1403.04264734343 Force two-norm initial, final = 45.723271 1.3296538 Force max component initial, final = 38.080863 1.1747414 Final line search alpha, max atom move = 0.00041783229 0.00049084489 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15225 | 0.15225 | 0.15225 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082511 | 0.00082511 | 0.00082511 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002525 | | | 1.62 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849.00 ave 4849 max 4849 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: 80050.0 ave 80050 max 80050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80050 Ave neighs/atom = 200.12500 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 4.625 | 4.625 | 4.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1403.0426 0 -1403.0426 -132.07083 Loop time of 6.325e-06 on 1 procs for 0 steps with 400 atoms 173.9% 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 | | 6.325e-06 | | |100.00 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847.00 ave 4847 max 4847 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: 79906.0 ave 79906 max 79906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79906 Ave neighs/atom = 199.76500 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 4.625 | 4.625 | 4.625 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 -1403.0426 -1403.0426 17.897977 72.121985 3.5980833 -132.07083 -132.07083 -141.63748 -407.29661 152.7216 2.2962894 154.02825 Loop time of 7.237e-06 on 1 procs for 0 steps with 400 atoms 262.5% 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 | | 7.237e-06 | | |100.00 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847.00 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39953.0 ave 39953 max 39953 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79906.0 ave 79906 max 79906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79906 Ave neighs/atom = 199.76500 Neighbor list builds = 0 Dangerous builds = 0 400 -1403.04264734343 eV 2.2962894113798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02