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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -64.856751 0.0000000) to (37.445062 64.856751 5.8718543) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5246813 4.9617186 5.8718543 Created 732 atoms using lattice units in orthogonal box = (0.0000000 -64.856751 0.0000000) to (37.445062 64.856751 5.8718543) create_atoms CPU = 0.002 seconds 732 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5246813 4.9617186 5.8718543 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -64.856751 0.0000000) to (37.445062 64.856751 5.8718543) create_atoms CPU = 0.001 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 13 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1466 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 19.40 | 19.40 | 19.40 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 45151.745 0 45151.745 22430946 296 0 -53508.139 0 -53508.139 -232671.58 Loop time of 16.1266 on 1 procs for 296 steps with 1466 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 = 45151.745323581 -53508.0878819453 -53508.139135764 Force two-norm initial, final = 514655.08 3.9762123 Force max component initial, final = 212073.16 1.0722952 Final line search alpha, max atom move = 0.068652161 0.073615385 Iterations, force evaluations = 296 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.411 | 14.411 | 14.411 | 0.0 | 89.36 Neigh | 1.46 | 1.46 | 1.46 | 0.0 | 9.05 Comm | 0.18401 | 0.18401 | 0.18401 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07155 | | | 0.44 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30884.0 ave 30884 max 30884 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: 2.73133e+06 ave 2.73133e+06 max 2.73133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2731326 Ave neighs/atom = 1863.1146 Neighbor list builds = 14 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.41 | 19.41 | 19.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296 0 -53508.139 0 -53508.139 -232671.58 28520.361 313 0 -53696.421 0 -53696.421 -1175.6601 28188.081 Loop time of 0.817539 on 1 procs for 17 steps with 1466 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 = -53508.1391357639 -53696.3855756795 -53696.4210901561 Force two-norm initial, final = 17080.674 73.038702 Force max component initial, final = 12261.790 40.809835 Final line search alpha, max atom move = 7.3358273e-06 0.00029937390 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5753 | 0.5753 | 0.5753 | 0.0 | 70.37 Neigh | 0.21695 | 0.21695 | 0.21695 | 0.0 | 26.54 Comm | 0.0058056 | 0.0058056 | 0.0058056 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01948 | | | 2.38 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30810.0 ave 30810 max 30810 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: 2.76247e+06 ave 2.76247e+06 max 2.76247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2762472 Ave neighs/atom = 1884.3602 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 18.92 | 18.92 | 18.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53696.421 0 -53696.421 -1175.6601 Loop time of 2.283e-06 on 1 procs for 0 steps with 1466 atoms 175.2% 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 | | 2.283e-06 | | |100.00 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30794.0 ave 30794 max 30794 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: 2.76228e+06 ave 2.76228e+06 max 2.76228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2762278 Ave neighs/atom = 1884.2278 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 18.92 | 18.92 | 18.92 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 -53696.421 -53696.421 37.136211 127.61673 5.9478543 -1175.6601 -1175.6601 -469.44737 -707.92874 -2349.6043 2.8007626 11658.153 Loop time of 2.634e-06 on 1 procs for 0 steps with 1466 atoms 379.7% 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 | | 2.634e-06 | | |100.00 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30794.0 ave 30794 max 30794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.38114e+06 ave 1.38114e+06 max 1.38114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.76228e+06 ave 2.76228e+06 max 2.76228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2762278 Ave neighs/atom = 1884.2278 Neighbor list builds = 0 Dangerous builds = 0 1466 -53696.4210901561 eV 2.80076255357205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18