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 = 4.0496966 4.0496966 4.0496966 Created orthogonal box = (0.0000000 -47.916656 0.0000000) to (58.685679 47.916656 9.9196902) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7069347 6.1607129 6.6131268 Created 1664 atoms using lattice units in orthogonal box = (0.0000000 -47.916656 0.0000000) to (58.685679 47.916656 9.9196902) create_atoms CPU = 0.007 seconds 1664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7069347 6.1607129 6.6131268 Created 1688 atoms using lattice units in orthogonal box = (0.0000000 -47.916656 0.0000000) to (58.685679 47.916656 9.9196902) create_atoms CPU = 0.006 seconds 1688 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 16 26 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 7.600044 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 3344 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_284963179498_005#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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 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) = 6.525 | 6.525 | 6.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10697.627 0 -10697.627 37041.491 81 0 -11240.056 0 -11240.056 1534.7565 Loop time of 5.31591 on 1 procs for 81 steps with 3344 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 = -10697.6266754128 -11240.0451764697 -11240.0558910794 Force two-norm initial, final = 389.97459 0.29511704 Force max component initial, final = 36.998127 0.091136038 Final line search alpha, max atom move = 0.39175675 0.035703158 Iterations, force evaluations = 81 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.985 | 4.985 | 4.985 | 0.0 | 93.78 Neigh | 0.25001 | 0.25001 | 0.25001 | 0.0 | 4.70 Comm | 0.031838 | 0.031838 | 0.031838 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04903 | | | 0.92 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8993.00 ave 8993 max 8993 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: 424060.0 ave 424060 max 424060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424060 Ave neighs/atom = 126.81220 Neighbor list builds = 4 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.522 | 6.522 | 6.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -11240.056 0 -11240.056 1534.7565 55788.764 86 0 -11240.336 0 -11240.336 -163.8975 55924.614 Loop time of 0.26042 on 1 procs for 5 steps with 3344 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11240.0558910794 -11240.3309612052 -11240.3357748034 Force two-norm initial, final = 130.65543 10.271319 Force max component initial, final = 128.18932 7.1361088 Final line search alpha, max atom move = 7.2854119e-05 0.00051989492 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25222 | 0.25222 | 0.25222 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014015 | 0.0014015 | 0.0014015 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006794 | | | 2.61 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8960.00 ave 8960 max 8960 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: 426414.0 ave 426414 max 426414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426414 Ave neighs/atom = 127.51615 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 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) = 6.660 | 6.660 | 6.660 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11240.336 0 -11240.336 -163.8975 Loop time of 6.786e-06 on 1 procs for 0 steps with 3344 atoms 176.8% 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 | | 6.786e-06 | | |100.00 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8968.00 ave 8968 max 8968 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: 416966.0 ave 416966 max 416966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416966 Ave neighs/atom = 124.69079 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 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) = 6.660 | 6.660 | 6.660 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 -11240.336 -11240.336 58.649106 96.273054 9.9045979 -163.8975 -163.8975 -184.92546 -102.63668 -204.13034 2.5509059 2254.2107 Loop time of 6.966e-06 on 1 procs for 0 steps with 3344 atoms 272.8% 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 | | 6.966e-06 | | |100.00 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8968.00 ave 8968 max 8968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208483.0 ave 208483 max 208483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416966.0 ave 416966 max 416966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416966 Ave neighs/atom = 124.69079 Neighbor list builds = 0 Dangerous builds = 0 3344 -11240.3357748034 eV 2.55090592412758 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06