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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -42.832417 0.0000000) to (52.458783 42.832417 8.8671528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9952895 5.5070251 5.9114352 Created 1667 atoms using lattice units in orthogonal box = (0.0000000 -42.832417 0.0000000) to (52.458783 42.832417 8.8671528) create_atoms CPU = 0.009 seconds 1667 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9952895 5.5070251 5.9114352 Created 1691 atoms using lattice units in orthogonal box = (0.0000000 -42.832417 0.0000000) to (52.458783 42.832417 8.8671528) create_atoms CPU = 0.008 seconds 1691 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 29 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 3347 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_313717476091_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.650 | 5.650 | 5.650 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11623.447 0 -11623.447 13589.508 25 0 -11781.764 0 -11781.764 1848.4513 Loop time of 5.5999 on 1 procs for 25 steps with 3347 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 = -11623.4472101834 -11781.7563528199 -11781.7640224701 Force two-norm initial, final = 111.34253 1.3069928 Force max component initial, final = 9.3220911 0.30113596 Final line search alpha, max atom move = 0.54574340 0.16434296 Iterations, force evaluations = 25 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5764 | 5.5764 | 5.5764 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089137 | 0.0089137 | 0.0089137 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01461 | | | 0.26 Nlocal: 3347.00 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935.00 ave 7935 max 7935 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: 259466.0 ave 259466 max 259466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259466 Ave neighs/atom = 77.521960 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.650 | 5.650 | 5.650 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -11781.764 0 -11781.764 1848.4513 39847.859 31 0 -11782.373 0 -11782.373 26.92176 39904.909 Loop time of 1.06998 on 1 procs for 6 steps with 3347 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 = -11781.7640224701 -11782.3731407148 -11782.3732072902 Force two-norm initial, final = 203.12388 1.9741354 Force max component initial, final = 165.32201 0.96825897 Final line search alpha, max atom move = 0.00045077668 0.00043646857 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016071 | 0.0016071 | 0.0016071 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008237 | | | 0.77 Nlocal: 3347.00 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928.00 ave 7928 max 7928 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: 258526.0 ave 258526 max 258526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258526 Ave neighs/atom = 77.241111 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.788 | 5.788 | 5.788 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11782.373 0 -11782.373 26.92176 Loop time of 8.369e-06 on 1 procs for 0 steps with 3347 atoms 203.1% 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 | | 8.369e-06 | | |100.00 Nlocal: 3347.00 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7931.00 ave 7931 max 7931 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: 258496.0 ave 258496 max 258496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258496 Ave neighs/atom = 77.232148 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.788 | 5.788 | 5.788 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 -11782.373 -11782.373 52.508619 86.062699 8.8304078 26.92176 26.92176 13.374083 28.676833 38.714364 2.2756194 1700.7829 Loop time of 6.976e-06 on 1 procs for 0 steps with 3347 atoms 258.0% 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 | | 6.976e-06 | | |100.00 Nlocal: 3347.00 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7931.00 ave 7931 max 7931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129248.0 ave 129248 max 129248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258496.0 ave 258496 max 258496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258496 Ave neighs/atom = 77.232148 Neighbor list builds = 0 Dangerous builds = 0 3347 -11782.3732072902 eV 2.2756193930037 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07