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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -39.668392 0.0000000) to (19.832966 39.668392 2.4599767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.3563481 3.3563481 2.4599767 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -39.668392 0.0000000) to (19.832966 39.668392 2.4599767) create_atoms CPU = 0.001 seconds 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.3563481 3.3563481 2.4599767 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -39.668392 0.0000000) to (19.832966 39.668392 2.4599767) create_atoms CPU = 0.000 seconds 261 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 22 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 515 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.930 | 4.930 | 4.930 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6364.7841 0 -6364.7841 102099.76 79 0 -6507.5823 0 -6507.5823 -4388.8423 Loop time of 4.92924 on 1 procs for 79 steps with 515 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 = -6364.78408751289 -6507.57621444839 -6507.58233521647 Force two-norm initial, final = 323.87603 0.64200452 Force max component initial, final = 133.37397 0.066438248 Final line search alpha, max atom move = 0.30309805 0.020137304 Iterations, force evaluations = 79 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9113 | 4.9113 | 4.9113 | 0.0 | 99.64 Neigh | 0.0061354 | 0.0061354 | 0.0061354 | 0.0 | 0.12 Comm | 0.0075233 | 0.0075233 | 0.0075233 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004234 | | | 0.09 Nlocal: 515.000 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021.00 ave 7021 max 7021 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: 130194.0 ave 130194 max 130194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130194 Ave neighs/atom = 252.80388 Neighbor list builds = 1 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.930 | 4.930 | 4.930 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -6507.5823 0 -6507.5823 -4388.8423 3870.7334 96 0 -6509.3761 0 -6509.3761 43418.605 3845.609 Loop time of 0.624793 on 1 procs for 17 steps with 515 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 = -6507.58233521647 -6509.37364785555 -6509.37612147735 Force two-norm initial, final = 192.03496 6.6233965 Force max component initial, final = 185.53304 4.8857679 Final line search alpha, max atom move = 0.0018699481 0.0091361325 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62017 | 0.62017 | 0.62017 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003734 | | | 0.60 Nlocal: 515.000 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996.00 ave 6996 max 6996 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: 130076.0 ave 130076 max 130076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130076 Ave neighs/atom = 252.57476 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6509.3761 0 -6509.3761 43418.605 Loop time of 1.615e-06 on 1 procs for 0 steps with 515 atoms 123.8% 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 | | 1.615e-06 | | |100.00 Nlocal: 515.000 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968.00 ave 6968 max 6968 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: 130188.0 ave 130188 max 130188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130188 Ave neighs/atom = 252.79223 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.068 | 5.068 | 5.068 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 -6509.3761 -6509.3761 20.035712 79.336784 2.4192779 43418.605 43418.605 -1670.6694 129924.63 2001.8559 1.9944726 227.51853 Loop time of 1.451e-06 on 1 procs for 0 steps with 515 atoms 206.8% 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 | | 1.451e-06 | | |100.00 Nlocal: 515.000 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968.00 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65094.0 ave 65094 max 65094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130188.0 ave 130188 max 130188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130188 Ave neighs/atom = 252.79223 Neighbor list builds = 0 Dangerous builds = 0 515 -6509.37612147735 eV 1.99447256332277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05