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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -54.848307 0.0000000) to (31.666685 54.848307 4.9657324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6721338 4.1960454 4.9657324 Created 732 atoms using lattice units in orthogonal box = (0.0000000 -54.848307 0.0000000) to (31.666685 54.848307 4.9657324) create_atoms CPU = 0.005 seconds 732 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6721338 4.1960454 4.9657324 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -54.848307 0.0000000) to (31.666685 54.848307 4.9657324) create_atoms CPU = 0.005 seconds 734 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1464 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4755.8892 0 -4755.8892 148396.74 390 0 -5912.9905 0 -5912.9905 -67685.985 Loop time of 19.0643 on 1 procs for 390 steps with 1464 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 = -4755.88921632069 -5912.98743941833 -5912.99052661858 Force two-norm initial, final = 4113.9659 0.18896569 Force max component initial, final = 1584.6464 0.029921994 Final line search alpha, max atom move = 0.63208389 0.018913210 Iterations, force evaluations = 390 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.722 | 18.722 | 18.722 | 0.0 | 98.21 Neigh | 0.064787 | 0.064787 | 0.064787 | 0.0 | 0.34 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.127 | | | 0.67 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8543.00 ave 8543 max 8543 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: 230844.0 ave 230844 max 230844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230844 Ave neighs/atom = 157.68033 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.510 | 5.510 | 5.510 Mbytes Step Temp E_pair E_mol TotEng Press Volume 390 0 -5912.9905 0 -5912.9905 -67685.985 17249.604 432 0 -5939.475 0 -5939.475 -507.27641 16104.141 Loop time of 1.35052 on 1 procs for 42 steps with 1464 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 = -5912.9905266186 -5939.47047229849 -5939.47495322962 Force two-norm initial, final = 1277.1624 13.478900 Force max component initial, final = 818.28252 10.969309 Final line search alpha, max atom move = 0.00019510545 0.0021401720 Iterations, force evaluations = 42 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 91.85 Neigh | 0.064984 | 0.064984 | 0.064984 | 0.0 | 4.81 Comm | 0.0099311 | 0.0099311 | 0.0099311 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03516 | | | 2.60 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8642.00 ave 8642 max 8642 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: 237756.0 ave 237756 max 237756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237756 Ave neighs/atom = 162.40164 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.649 | 5.649 | 5.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5939.475 0 -5939.475 -507.27641 Loop time of 6.125e-06 on 1 procs for 0 steps with 1464 atoms 212.2% 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 | | 6.125e-06 | | |100.00 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692.00 ave 8692 max 8692 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: 240828.0 ave 240828 max 240828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240828 Ave neighs/atom = 164.50000 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.649 | 5.649 | 5.649 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 -5939.475 -5939.475 30.786272 107.1803 4.880513 -507.27641 -507.27641 -220.69503 -1066.2863 -234.84787 2.2807948 6515.5214 Loop time of 6.705e-06 on 1 procs for 0 steps with 1464 atoms 313.2% 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 | | 6.705e-06 | | |100.00 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692.00 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120414.0 ave 120414 max 120414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240828.0 ave 240828 max 240828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240828 Ave neighs/atom = 164.50000 Neighbor list builds = 0 Dangerous builds = 0 1464 -5939.47495322962 eV 2.28079481876608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21