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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -32.401317 0.0000000) to (4.0498067 32.401317 2.8636458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0498067 4.0498067 2.8636458 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -32.401317 0.0000000) to (4.0498067 32.401317 2.8636458) create_atoms CPU = 0.001 seconds 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0498067 4.0498067 2.8636458 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -32.401317 0.0000000) to (4.0498067 32.401317 2.8636458) create_atoms CPU = 0.000 seconds 34 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 21 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 64 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_343168101490_001#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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.57327 0 -274.57327 -151.70328 1 0 -274.57337 0 -274.57337 -152.52156 Loop time of 0.0441184 on 1 procs for 1 steps with 64 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -274.573266493368 -274.573266493368 -274.573369058195 Force two-norm initial, final = 0.048628012 0.015371484 Force max component initial, final = 0.024186981 0.0074892216 Final line search alpha, max atom move = 1.0000000 0.0074892216 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043796 | 0.043796 | 0.043796 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012789 | 0.00012789 | 0.00012789 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000195 | | | 0.44 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 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: 5632.00 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5632 Ave neighs/atom = 88.000000 Neighbor list builds = 0 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -274.57337 0 -274.57337 -152.52156 751.52988 2 0 -274.57337 0 -274.57337 -61.677504 751.49041 Loop time of 0.0442662 on 1 procs for 1 steps with 64 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -274.573369058195 -274.573369058195 -274.573370386917 Force two-norm initial, final = 0.065709227 0.025766245 Force max component initial, final = 0.057194713 0.019825239 Final line search alpha, max atom move = 0.017484134 0.00034662712 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04379 | 0.04379 | 0.04379 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012103 | 0.00012103 | 0.00012103 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000355 | | | 0.80 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 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: 5632.00 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5632 Ave neighs/atom = 88.000000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.57337 0 -274.57337 -61.677504 Loop time of 6.345e-06 on 1 procs for 0 steps with 64 atoms 173.4% 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 | | 6.345e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 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: 5632.00 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5632 Ave neighs/atom = 88.000000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 2 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.526 | 4.526 | 4.526 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 -274.57337 -274.57337 4.049736 64.802634 2.8635453 -61.677504 -61.677504 42.266644 -214.44184 -12.857318 2.4799321 2.0192795e-05 Loop time of 6.605e-06 on 1 procs for 0 steps with 64 atoms 136.3% 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 | | 6.605e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867.00 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2816.00 ave 2816 max 2816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5632.00 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5632 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 64 -274.573370386917 eV 2.4799321430989 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00