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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -37.230588 0.0000000) to (45.597971 37.230588 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2111967 4.7867899 5.1383093 Created 839 atoms using lattice units in orthogonal box = (0.0000000 -37.230588 0.0000000) to (45.597971 37.230588 7.7074639) create_atoms CPU = 0.002 seconds 839 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2111967 4.7867899 5.1383093 Created 845 atoms using lattice units in orthogonal box = (0.0000000 -37.230588 0.0000000) to (45.597971 37.230588 7.7074639) create_atoms CPU = 0.001 seconds 845 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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1668 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_380272712420_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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9497.3225 0 -9497.3225 191737.7 102 0 -11274.123 0 -11274.123 -5335.5192 Loop time of 22.6984 on 1 procs for 102 steps with 1668 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 = -9497.32246310268 -11274.1126001607 -11274.1234870261 Force two-norm initial, final = 1408.0001 0.66431884 Force max component initial, final = 254.23432 0.13363251 Final line search alpha, max atom move = 1.0000000 0.13363251 Iterations, force evaluations = 102 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.626 | 22.626 | 22.626 | 0.0 | 99.68 Neigh | 0.032023 | 0.032023 | 0.032023 | 0.0 | 0.14 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02094 | | | 0.09 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6558.00 ave 6558 max 6558 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: 227068.0 ave 227068 max 227068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227068 Ave neighs/atom = 136.13189 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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -11274.123 0 -11274.123 -5335.5192 26168.987 105 0 -11274.241 0 -11274.241 36.841732 26114.877 Loop time of 0.675037 on 1 procs for 3 steps with 1668 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 = -11274.1234870261 -11274.2413552786 -11274.2413683668 Force two-norm initial, final = 158.05388 1.2570826 Force max component initial, final = 119.84523 0.69379738 Final line search alpha, max atom move = 0.0017034951 0.0011818804 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6726 | 0.6726 | 0.6726 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046013 | 0.00046013 | 0.00046013 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001976 | | | 0.29 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6546.00 ave 6546 max 6546 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: 226760.0 ave 226760 max 226760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226760 Ave neighs/atom = 135.94724 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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.672 | 5.672 | 5.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11274.241 0 -11274.241 36.841732 Loop time of 2.031e-06 on 1 procs for 0 steps with 1668 atoms 196.9% 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 | | 2.031e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6561.00 ave 6561 max 6561 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: 226780.0 ave 226780 max 226780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226780 Ave neighs/atom = 135.95923 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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.672 | 5.672 | 5.672 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 -11274.241 -11274.241 45.566337 74.47342 7.6956016 36.841732 36.841732 37.124681 30.900793 42.499723 2.4425727 1937.0559 Loop time of 2.665e-06 on 1 procs for 0 steps with 1668 atoms 300.2% 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 | | 2.665e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6561.00 ave 6561 max 6561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113390.0 ave 113390 max 113390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226780.0 ave 226780 max 226780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226780 Ave neighs/atom = 135.95923 Neighbor list builds = 0 Dangerous builds = 0 1668 -11274.2413683668 eV 2.44257273343357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24