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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 -33.932415 0.0000000) to (41.555040 33.932415 7.0240837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7491474 4.3623704 4.6827225 Created 842 atoms using lattice units in orthogonal box = (0.0000000 -33.932415 0.0000000) to (41.555040 33.932415 7.0240837) create_atoms CPU = 0.001 seconds 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7491474 4.3623704 4.6827225 Created 842 atoms using lattice units in orthogonal box = (0.0000000 -33.932415 0.0000000) to (41.555040 33.932415 7.0240837) create_atoms CPU = 0.001 seconds 842 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1670 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_427873955970_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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.138 | 5.138 | 5.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6919.1734 0 -6919.1734 36304.233 93 0 -7103.4434 0 -7103.4434 -2033.2536 Loop time of 26.5775 on 1 procs for 93 steps with 1670 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 = -6919.17343954777 -7103.43676420794 -7103.44338632619 Force two-norm initial, final = 254.38443 0.25951821 Force max component initial, final = 53.882842 0.059536799 Final line search alpha, max atom move = 1.0000000 0.059536799 Iterations, force evaluations = 93 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.536 | 26.536 | 26.536 | 0.0 | 99.85 Neigh | 0.01267 | 0.01267 | 0.01267 | 0.0 | 0.05 Comm | 0.012669 | 0.012669 | 0.012669 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01583 | | | 0.06 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6397.00 ave 6397 max 6397 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: 194100.0 ave 194100 max 194100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194100 Ave neighs/atom = 116.22754 Neighbor list builds = 1 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.138 | 5.138 | 5.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -7103.4434 0 -7103.4434 -2033.2536 19808.799 95 0 -7103.4938 0 -7103.4938 1150.8948 19770.788 Loop time of 0.601569 on 1 procs for 2 steps with 1670 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 = -7103.44338632618 -7103.48803185093 -7103.49381310439 Force two-norm initial, final = 65.265340 6.4645996 Force max component initial, final = 60.545058 6.4257862 Final line search alpha, max atom move = 5.0711343e-05 0.00032586025 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60029 | 0.60029 | 0.60029 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019201 | 0.00019201 | 0.00019201 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001087 | | | 0.18 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400.00 ave 6400 max 6400 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: 192540.0 ave 192540 max 192540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192540 Ave neighs/atom = 115.29341 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.276 | 5.276 | 5.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7103.4938 0 -7103.4938 1150.8948 Loop time of 2.149e-06 on 1 procs for 0 steps with 1670 atoms 232.7% 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 | | 2.149e-06 | | |100.00 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400.00 ave 6400 max 6400 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: 193184.0 ave 193184 max 193184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193184 Ave neighs/atom = 115.67904 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.276 | 5.276 | 5.276 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 -7103.4938 -7103.4938 41.540868 67.864831 7.0129967 1150.8948 1150.8948 520.55249 2879.063 53.068887 2.2520212 1686.1665 Loop time of 2.186e-06 on 1 procs for 0 steps with 1670 atoms 228.7% 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 | | 2.186e-06 | | |100.00 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400.00 ave 6400 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96592.0 ave 96592 max 96592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193184.0 ave 193184 max 193184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193184 Ave neighs/atom = 115.67904 Neighbor list builds = 0 Dangerous builds = 0 1670 -7103.49381310439 eV 2.25202120251806 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28