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 = 3.6149390 3.6149390 3.6149390 Created orthogonal box = (0.0000000 -63.852554 0.0000000) to (36.865289 63.852554 6.2612581) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6715830 5.7303574 6.2612581 Created 1245 atoms using lattice units in orthogonal box = (0.0000000 -63.852554 0.0000000) to (36.865289 63.852554 6.2612581) create_atoms CPU = 0.003 seconds 1245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6715830 5.7303574 6.2612581 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -63.852554 0.0000000) to (36.865289 63.852554 6.2612581) create_atoms CPU = 0.003 seconds 1249 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 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 8.395337104797363 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2486 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_547744193826_000#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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 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) = 6.933 | 6.933 | 6.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8627.4232 0 -8627.4232 15708.912 72 0 -8778.1254 0 -8778.1254 3162.5107 Loop time of 3.31972 on 1 procs for 72 steps with 2486 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8627.42324029613 -8778.1169990074 -8778.12536156836 Force two-norm initial, final = 173.86130 0.28763924 Force max component initial, final = 49.971463 0.075440888 Final line search alpha, max atom move = 1.0000000 0.075440888 Iterations, force evaluations = 72 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1489 | 3.1489 | 3.1489 | 0.0 | 94.85 Neigh | 0.12408 | 0.12408 | 0.12408 | 0.0 | 3.74 Comm | 0.025507 | 0.025507 | 0.025507 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02124 | | | 0.64 Nlocal: 2486.00 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12465.0 ave 12465 max 12465 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: 496644.0 ave 496644 max 496644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496644 Ave neighs/atom = 199.77635 Neighbor list builds = 4 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.933 | 6.933 | 6.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -8778.1254 0 -8778.1254 3162.5107 29477.288 75 0 -8778.256 0 -8778.256 150.14417 29541.21 Loop time of 0.129718 on 1 procs for 3 steps with 2486 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 = -8778.12536156836 -8778.25017729556 -8778.25604448369 Force two-norm initial, final = 116.75302 6.3739311 Force max component initial, final = 96.234513 6.1833533 Final line search alpha, max atom move = 4.2004714e-05 0.00025972999 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12654 | 0.12654 | 0.12654 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054064 | 0.00054064 | 0.00054064 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002641 | | | 2.04 Nlocal: 2486.00 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12473.0 ave 12473 max 12473 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: 496498.0 ave 496498 max 496498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496498 Ave neighs/atom = 199.71762 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 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) = 7.071 | 7.071 | 7.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8778.256 0 -8778.256 150.14417 Loop time of 2.251e-06 on 1 procs for 0 steps with 2486 atoms 222.1% 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 | | 2.251e-06 | | |100.00 Nlocal: 2486.00 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12473.0 ave 12473 max 12473 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: 496292.0 ave 496292 max 496292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496292 Ave neighs/atom = 199.63475 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337104797363 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) = 7.071 | 7.071 | 7.071 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 -8778.256 -8778.256 36.898031 127.97478 6.2560568 150.14417 150.14417 68.237284 336.06422 46.131 2.3200352 1061.4109 Loop time of 2.998e-06 on 1 procs for 0 steps with 2486 atoms 266.8% 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 | | 2.998e-06 | | |100.00 Nlocal: 2486.00 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12473.0 ave 12473 max 12473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248146.0 ave 248146 max 248146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496292.0 ave 496292 max 496292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496292 Ave neighs/atom = 199.63475 Neighbor list builds = 0 Dangerous builds = 0 2486 -8778.25604448369 eV 2.32003523842482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04