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 = 2.8688302 2.8688302 2.8688302 Created orthogonal box = (0.0000000 -28.688302 0.0000000) to (2.8688302 28.688302 2.8688302) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8688302 2.8688302 2.8688302 Created 20 atoms using lattice units in orthogonal box = (0.0000000 -28.688302 0.0000000) to (2.8688302 28.688302 2.8688302) create_atoms CPU = 0.001 seconds 20 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8688302 2.8688302 2.8688302 Created 21 atoms using lattice units in orthogonal box = (0.0000000 -28.688302 0.0000000) to (2.8688302 28.688302 2.8688302) create_atoms CPU = 0.000 seconds 21 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 12 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 41 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_984358344196_004#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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -132.83385 0 -132.83385 222943.04 34 0 -167.421 0 -167.421 58262.03 Loop time of 0.276959 on 1 procs for 34 steps with 41 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 = -132.833848957793 -167.420838002965 -167.420999209292 Force two-norm initial, final = 67.546220 0.044308002 Force max component initial, final = 26.264209 0.011779438 Final line search alpha, max atom move = 1.0000000 0.011779438 Iterations, force evaluations = 34 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26338 | 0.26338 | 0.26338 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098665 | 0.0098665 | 0.0098665 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003715 | | | 1.34 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3543.00 ave 3543 max 3543 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: 16332.0 ave 16332 max 16332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16332 Ave neighs/atom = 398.34146 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -167.421 0 -167.421 58262.03 472.22018 360 0 -169.69851 0 -169.69851 -659.69039 484.66878 Loop time of 1.02151 on 1 procs for 326 steps with 41 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 = -167.420999209292 -169.698402666712 -169.69850734137 Force two-norm initial, final = 30.253240 0.43716384 Force max component initial, final = 21.029408 0.32092437 Final line search alpha, max atom move = 0.0049704058 0.0015951243 Iterations, force evaluations = 326 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87184 | 0.87184 | 0.87184 | 0.0 | 85.35 Neigh | 0.034856 | 0.034856 | 0.034856 | 0.0 | 3.41 Comm | 0.033255 | 0.033255 | 0.033255 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08155 | | | 7.98 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243.00 ave 4243 max 4243 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: 15484.0 ave 15484 max 15484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15484 Ave neighs/atom = 377.65854 Neighbor list builds = 17 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -169.69851 0 -169.69851 -659.69039 Loop time of 6.956e-06 on 1 procs for 0 steps with 41 atoms 158.1% 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 | | 6.956e-06 | | |100.00 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243.00 ave 4243 max 4243 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: 15492.0 ave 15492 max 15492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15492 Ave neighs/atom = 377.85366 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.609 | 4.609 | 4.609 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 -169.69851 -169.69851 2.5419571 74.838117 2.5477334 -659.69039 -659.69039 -82.907038 -954.02045 -942.14368 2.4750215 6.7124576 Loop time of 6.735e-06 on 1 procs for 0 steps with 41 atoms 207.9% 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 | | 6.735e-06 | | |100.00 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243.00 ave 4243 max 4243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7746.00 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15492.0 ave 15492 max 15492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15492 Ave neighs/atom = 377.85366 Neighbor list builds = 0 Dangerous builds = 0 41 -169.69850734137 eV 2.47502154421535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01