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 = 4.0515263 4.0515263 4.0515263 Created orthogonal box = (0.0000000 -47.938306 0.0000000) to (58.712194 47.938306 9.9241721) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7099650 6.1634964 6.6161147 Created 1670 atoms using lattice units in orthogonal box = (0.0000000 -47.938306 0.0000000) to (58.712194 47.938306 9.9241721) create_atoms CPU = 0.003 seconds 1670 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7099650 6.1634964 6.6161147 Created 1694 atoms using lattice units in orthogonal box = (0.0000000 -47.938306 0.0000000) to (58.712194 47.938306 9.9241721) create_atoms CPU = 0.002 seconds 1694 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 15 25 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 7.954144000238657 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 3359 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_109933561507_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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 6.506 | 6.506 | 6.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7632.1024 0 -7632.1024 210037.1 138 0 -11242.34 0 -11242.34 8982.8737 Loop time of 5.53862 on 1 procs for 138 steps with 3359 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7632.10241005029 -11242.3296035635 -11242.3398849232 Force two-norm initial, final = 3171.3710 0.32577593 Force max component initial, final = 314.01253 0.061383407 Final line search alpha, max atom move = 1.0000000 0.061383407 Iterations, force evaluations = 138 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2702 | 5.2702 | 5.2702 | 0.0 | 95.15 Neigh | 0.19116 | 0.19116 | 0.19116 | 0.0 | 3.45 Comm | 0.031079 | 0.031079 | 0.031079 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04621 | | | 0.83 Nlocal: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9494.00 ave 9494 max 9494 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: 444682.0 ave 444682 max 444682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444682 Ave neighs/atom = 132.38523 Neighbor list builds = 6 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.506 | 6.506 | 6.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -11242.34 0 -11242.34 8982.8737 55864.417 148 0 -11245.079 0 -11245.079 22.073218 56371.406 Loop time of 0.26261 on 1 procs for 10 steps with 3359 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 = -11242.3398849232 -11245.0745230412 -11245.0788286228 Force two-norm initial, final = 643.61929 1.5422136 Force max component initial, final = 593.09968 0.86169764 Final line search alpha, max atom move = 6.6219033e-05 5.7060785e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25459 | 0.25459 | 0.25459 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099242 | 0.00099242 | 0.00099242 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007027 | | | 2.68 Nlocal: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9476.00 ave 9476 max 9476 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: 444446.0 ave 444446 max 444446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444446 Ave neighs/atom = 132.31497 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 6.644 | 6.644 | 6.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11245.079 0 -11245.079 22.073218 Loop time of 2.277e-06 on 1 procs for 0 steps with 3359 atoms 175.7% 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 | | 2.277e-06 | | |100.00 Nlocal: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9471.00 ave 9471 max 9471 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: 443698.0 ave 443698 max 443698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443698 Ave neighs/atom = 132.09229 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 6.644 | 6.644 | 6.644 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 -11245.079 -11245.079 58.754426 96.773592 9.9142854 22.073218 22.073218 24.50861 20.562368 21.148677 2.7126853 2065.1907 Loop time of 2.391e-06 on 1 procs for 0 steps with 3359 atoms 334.6% 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 | | 2.391e-06 | | |100.00 Nlocal: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9471.00 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221849.0 ave 221849 max 221849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443698.0 ave 443698 max 443698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443698 Ave neighs/atom = 132.09229 Neighbor list builds = 0 Dangerous builds = 0 3359 -11245.0788285918 eV 2.71268529395595 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06