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 = 3.5600001 3.5600001 3.5600001 Created orthogonal box = (0.0000000 -70.487966 0.0000000) to (43.162708 70.487966 8.7201838) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9916056 5.0346005 5.8134559 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -70.487966 0.0000000) to (43.162708 70.487966 8.7201838) create_atoms CPU = 0.003 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9916056 5.0346005 5.8134559 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -70.487966 0.0000000) to (43.162708 70.487966 8.7201838) create_atoms CPU = 0.003 seconds 2358 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 37 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 4662 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 12.30 | 12.30 | 12.30 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20330.987 0 -20330.987 -6113.7095 98 0 -20440.952 0 -20440.952 -7534.9227 Loop time of 7.11976 on 1 procs for 98 steps with 4662 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 = -20330.9872865209 -20440.9337523803 -20440.9524282344 Force two-norm initial, final = 54.371601 0.78027088 Force max component initial, final = 8.3867564 0.095658914 Final line search alpha, max atom move = 0.74850107 0.071600800 Iterations, force evaluations = 98 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0092 | 7.0092 | 7.0092 | 0.0 | 98.45 Neigh | 0.045993 | 0.045993 | 0.045993 | 0.0 | 0.65 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03833 | | | 0.54 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14749.0 ave 14749 max 14749 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: 815496.0 ave 815496 max 815496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815496 Ave neighs/atom = 174.92407 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.30 | 12.30 | 12.30 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -20440.952 0 -20440.952 -7534.9227 53061.472 101 0 -20441.649 0 -20441.649 726.8231 52822.384 Loop time of 0.185917 on 1 procs for 3 steps with 4662 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20440.9524282351 -20441.6367797143 -20441.6490216622 Force two-norm initial, final = 427.99547 1.5091339 Force max component initial, final = 308.50864 0.98336078 Final line search alpha, max atom move = 2.4042087e-05 2.3642046e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1823 | 0.1823 | 0.1823 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055192 | 0.00055192 | 0.00055192 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003065 | | | 1.65 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782.0 ave 14782 max 14782 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: 815988.0 ave 815988 max 815988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815988 Ave neighs/atom = 175.02960 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20441.649 0 -20441.649 726.8231 Loop time of 1.898e-06 on 1 procs for 0 steps with 4662 atoms 158.1% 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 | | 1.898e-06 | | |100.00 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14817.0 ave 14817 max 14817 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: 816348.0 ave 816348 max 816348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816348 Ave neighs/atom = 175.10682 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 11.81 | 11.81 | 11.81 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 -20441.649 -20441.649 43.066924 140.97593 8.7001986 726.8231 726.8231 -29.760513 2220.7954 -10.565616 2.2918974 1697.5065 Loop time of 2.305e-06 on 1 procs for 0 steps with 4662 atoms 216.9% 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 | | 2.305e-06 | | |100.00 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14817.0 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408174.0 ave 408174 max 408174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816348.0 ave 816348 max 816348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816348 Ave neighs/atom = 175.10682 Neighbor list builds = 0 Dangerous builds = 0 4662 -20441.6490216622 eV 2.2918974014274 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08