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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -44.204209 0.0000000) to (54.138878 44.204209 8.9611309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1913993 5.4498340 5.9740873 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -44.204209 0.0000000) to (54.138878 44.204209 8.9611309) create_atoms CPU = 0.002 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1913993 5.4498340 5.9740873 Created 1756 atoms using lattice units in orthogonal box = (0.0000000 -44.204209 0.0000000) to (54.138878 44.204209 8.9611309) create_atoms CPU = 0.002 seconds 1756 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3506 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10396.985 0 -10396.985 206793.22 649 0 -14171.636 0 -14171.636 -51329.519 Loop time of 30.7167 on 1 procs for 649 steps with 3506 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 = -10396.9849861348 -14171.6270024927 -14171.6355914821 Force two-norm initial, final = 3766.5770 0.30557398 Force max component initial, final = 535.21040 0.076973623 Final line search alpha, max atom move = 0.67724622 0.052130095 Iterations, force evaluations = 649 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.59 | 29.59 | 29.59 | 0.0 | 96.33 Neigh | 0.78257 | 0.78257 | 0.78257 | 0.0 | 2.55 Comm | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.205 | | | 0.67 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10085.0 ave 10085 max 10085 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: 484330.0 ave 484330 max 484330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484330 Ave neighs/atom = 138.14318 Neighbor list builds = 23 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 649 0 -14171.636 0 -14171.636 -51329.519 42890.953 687 0 -14224.156 0 -14224.156 -7.6068398 41492.476 Loop time of 1.05035 on 1 procs for 38 steps with 3506 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14171.6355914824 -14224.1508113304 -14224.1558399508 Force two-norm initial, final = 2792.7973 7.3945358 Force max component initial, final = 2195.1986 2.4188796 Final line search alpha, max atom move = 7.3790928e-05 0.00017849137 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91807 | 0.91807 | 0.91807 | 0.0 | 87.41 Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 9.87 Comm | 0.0042443 | 0.0042443 | 0.0042443 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02435 | | | 2.32 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10007.0 ave 10007 max 10007 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: 495552.0 ave 495552 max 495552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495552 Ave neighs/atom = 141.34398 Neighbor list builds = 3 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 7.053 | 7.053 | 7.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14224.156 0 -14224.156 -7.6068398 Loop time of 1.992e-06 on 1 procs for 0 steps with 3506 atoms 200.8% 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 | | 1.992e-06 | | |100.00 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10005.0 ave 10005 max 10005 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: 495536.0 ave 495536 max 495536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495536 Ave neighs/atom = 141.33942 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 7.053 | 7.053 | 7.053 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 -14224.156 -14224.156 53.082709 85.45028 9.1475077 -7.6068398 -7.6068398 14.58069 57.943196 -95.344405 2.1854675 7514.1265 Loop time of 2.712e-06 on 1 procs for 0 steps with 3506 atoms 221.2% 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 | | 2.712e-06 | | |100.00 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10005.0 ave 10005 max 10005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247768.0 ave 247768 max 247768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495536.0 ave 495536 max 495536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495536 Ave neighs/atom = 141.33942 Neighbor list builds = 0 Dangerous builds = 0 3506 -14224.1558399508 eV 2.18546752147235 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32