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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -53.472189 0.0000000) to (43.659859 53.472189 8.8507797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3827224 5.1274702 5.9005198 Created 1746 atoms using lattice units in orthogonal box = (0.0000000 -53.472189 0.0000000) to (43.659859 53.472189 8.8507797) create_atoms CPU = 0.002 seconds 1746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3827224 5.1274702 5.9005198 Created 1754 atoms using lattice units in orthogonal box = (0.0000000 -53.472189 0.0000000) to (43.659859 53.472189 8.8507797) create_atoms CPU = 0.002 seconds 1754 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 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3500 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_380272712420_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.437 | 7.437 | 7.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11458.452 0 -11458.452 61366.078 131 0 -12342.584 0 -12342.584 5550.7689 Loop time of 42.1716 on 1 procs for 131 steps with 3500 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11458.4524496364 -12342.5736021693 -12342.5840645094 Force two-norm initial, final = 626.41804 0.29432930 Force max component initial, final = 79.265599 0.047218912 Final line search alpha, max atom move = 0.90510729 0.042738182 Iterations, force evaluations = 131 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.024 | 42.024 | 42.024 | 0.0 | 99.65 Neigh | 0.074776 | 0.074776 | 0.074776 | 0.0 | 0.18 Comm | 0.033029 | 0.033029 | 0.033029 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03949 | | | 0.09 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11996.0 ave 11996 max 11996 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: 616660.0 ave 616660 max 616660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616660 Ave neighs/atom = 176.18857 Neighbor list builds = 2 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 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.436 | 7.436 | 7.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -12342.584 0 -12342.584 5550.7689 41325.852 138 0 -12343.338 0 -12343.338 35.282684 41485.861 Loop time of 1.58032 on 1 procs for 7 steps with 3500 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 = -12342.5840645094 -12343.3372442689 -12343.3378587317 Force two-norm initial, final = 300.57101 3.3467721 Force max component initial, final = 281.69639 3.0500504 Final line search alpha, max atom move = 9.8745971e-05 0.00030118019 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083284 | 0.00083284 | 0.00083284 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004915 | | | 0.31 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11989.0 ave 11989 max 11989 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: 616480.0 ave 616480 max 616480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616480 Ave neighs/atom = 176.13714 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 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.574 | 7.574 | 7.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12343.338 0 -12343.338 35.282684 Loop time of 2.16e-06 on 1 procs for 0 steps with 3500 atoms 185.2% 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 | | 2.16e-06 | | |100.00 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12003.0 ave 12003 max 12003 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: 615308.0 ave 615308 max 615308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615308 Ave neighs/atom = 175.80229 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 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.574 | 7.574 | 7.574 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 -12343.338 -12343.338 43.597276 107.5825 8.8450265 35.282684 35.282684 -38.895709 27.027931 117.71583 2.2668238 1789.0556 Loop time of 2.275e-06 on 1 procs for 0 steps with 3500 atoms 263.7% 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 | | 2.275e-06 | | |100.00 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12003.0 ave 12003 max 12003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307654.0 ave 307654 max 307654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615308.0 ave 615308 max 615308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615308 Ave neighs/atom = 175.80229 Neighbor list builds = 0 Dangerous builds = 0 3500 -12343.3378587317 eV 2.26682384063599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44