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 = 3.9946083 3.9946083 3.9946083 Created orthogonal box = (0.0000000 -57.054419 0.0000000) to (40.343567 57.054419 5.6492293) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3284026 5.0342135 5.6492293 Created 813 atoms using lattice units in orthogonal box = (0.0000000 -57.054419 0.0000000) to (40.343567 57.054419 5.6492293) create_atoms CPU = 0.005 seconds 813 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3284026 5.0342135 5.6492293 Created 821 atoms using lattice units in orthogonal box = (0.0000000 -57.054419 0.0000000) to (40.343567 57.054419 5.6492293) create_atoms CPU = 0.004 seconds 821 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 31 2 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 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1634 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_623376124862_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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 5.513 | 5.513 | 5.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5233.0929 0 -5233.0929 9606.8074 88 0 -5356.8401 0 -5356.8401 839.54541 Loop time of 6.36946 on 1 procs for 88 steps with 1634 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 = -5233.09289635191 -5356.83493562637 -5356.84011246417 Force two-norm initial, final = 135.41820 0.15829462 Force max component initial, final = 36.067648 0.029739494 Final line search alpha, max atom move = 1.0000000 0.029739494 Iterations, force evaluations = 88 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2304 | 6.2304 | 6.2304 | 0.0 | 97.82 Neigh | 0.083063 | 0.083063 | 0.083063 | 0.0 | 1.30 Comm | 0.026911 | 0.026911 | 0.026911 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02905 | | | 0.46 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7333.00 ave 7333 max 7333 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: 214732.0 ave 214732 max 214732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214732 Ave neighs/atom = 131.41493 Neighbor list builds = 3 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -5356.8401 0 -5356.8401 839.54541 26006.552 90 0 -5356.8539 0 -5356.8539 -0.25230841 26060.999 Loop time of 0.209665 on 1 procs for 2 steps with 1634 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 = -5356.84011246417 -5356.8538853905 -5356.85394379808 Force two-norm initial, final = 23.649915 0.47045082 Force max component initial, final = 14.822329 0.35730064 Final line search alpha, max atom move = 0.0015601971 0.00055745942 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20606 | 0.20606 | 0.20606 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082407 | 0.00082407 | 0.00082407 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002776 | | | 1.32 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325.00 ave 7325 max 7325 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: 214774.0 ave 214774 max 214774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214774 Ave neighs/atom = 131.44064 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 5.652 | 5.652 | 5.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5356.8539 0 -5356.8539 -0.25230841 Loop time of 6.836e-06 on 1 procs for 0 steps with 1634 atoms 190.2% 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 | | 6.836e-06 | | |100.00 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7321.00 ave 7321 max 7321 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: 214646.0 ave 214646 max 214646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214646 Ave neighs/atom = 131.36230 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 5.652 | 5.652 | 5.652 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 -5356.8539 -5356.8539 40.370201 114.17447 5.6540693 -0.25230841 -0.25230841 21.980609 -12.065591 -10.671943 2.5893572 881.2194 Loop time of 7.057e-06 on 1 procs for 0 steps with 1634 atoms 269.2% 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 | | 7.057e-06 | | |100.00 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7321.00 ave 7321 max 7321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107323.0 ave 107323 max 107323 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214646.0 ave 214646 max 214646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214646 Ave neighs/atom = 131.36230 Neighbor list builds = 0 Dangerous builds = 0 1634 -5356.85394379808 eV 2.58935721406639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07