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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -48.553072 0.0000000) to (29.730675 48.553072 7.5515990) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7952702 4.6983860 5.0343993 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -48.553072 0.0000000) to (29.730675 48.553072 7.5515990) create_atoms CPU = 0.001 seconds 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7952702 4.6983860 5.0343993 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -48.553072 0.0000000) to (29.730675 48.553072 7.5515990) create_atoms CPU = 0.001 seconds 746 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 9 30 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 16 atoms, new total = 1476 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.850 | 5.850 | 5.850 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9346.4407 0 -9346.4407 28327.989 78 0 -9579.7032 0 -9579.7032 -12589.735 Loop time of 52.735 on 1 procs for 78 steps with 1476 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 = -9346.44069293345 -9579.69486032383 -9579.70320284643 Force two-norm initial, final = 247.03441 0.43633937 Force max component initial, final = 36.867319 0.050949148 Final line search alpha, max atom move = 1.0000000 0.050949148 Iterations, force evaluations = 78 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.688 | 52.688 | 52.688 | 0.0 | 99.91 Neigh | 0.032557 | 0.032557 | 0.032557 | 0.0 | 0.06 Comm | 0.0061941 | 0.0061941 | 0.0061941 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008223 | | | 0.02 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 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: 107176.0 ave 107176 max 107176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107176 Ave neighs/atom = 72.612466 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.230 | 6.230 | 6.230 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -9579.7032 0 -9579.7032 -12589.735 21801.702 83 0 -9580.4778 0 -9580.4778 1724.2087 21653.966 Loop time of 2.60156 on 1 procs for 5 steps with 1476 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 = -9579.7032028464 -9580.47384289147 -9580.47776696299 Force two-norm initial, final = 313.95563 5.3768068 Force max component initial, final = 252.76288 5.0975546 Final line search alpha, max atom move = 5.8176040e-05 0.00029655554 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5998 | 2.5998 | 2.5998 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002678 | 0.0002678 | 0.0002678 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00153 | | | 0.06 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5287.00 ave 5287 max 5287 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: 107336.0 ave 107336 max 107336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107336 Ave neighs/atom = 72.720867 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.368 | 6.368 | 6.368 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9580.4778 0 -9580.4778 1724.2087 Loop time of 1.925e-06 on 1 procs for 0 steps with 1476 atoms 311.7% 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 | | 1.925e-06 | | |100.00 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310.00 ave 5310 max 5310 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: 110716.0 ave 110716 max 110716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110716 Ave neighs/atom = 75.010840 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.368 | 6.368 | 6.368 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 -9580.4778 -9580.4778 29.660114 97.106144 7.5182704 1724.2087 1724.2087 376.2728 4679.7821 116.57115 2.5438086 2915.0962 Loop time of 1.592e-06 on 1 procs for 0 steps with 1476 atoms 125.6% 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 | | 1.592e-06 | | |100.00 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310.00 ave 5310 max 5310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55358.0 ave 55358 max 55358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110716.0 ave 110716 max 110716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110716 Ave neighs/atom = 75.010840 Neighbor list builds = 0 Dangerous builds = 0 1476 -9580.47776696299 eV 2.54380862277926 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:57