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 = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0.0000000 -44.361460 0.0000000) to (27.165735 44.361460 6.9001037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3815702 4.2930445 4.6000691 Created 742 atoms using lattice units in orthogonal box = (0.0000000 -44.361460 0.0000000) to (27.165735 44.361460 6.9001037) create_atoms CPU = 0.001 seconds 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3815702 4.2930445 4.6000691 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -44.361460 0.0000000) to (27.165735 44.361460 6.9001037) create_atoms CPU = 0.001 seconds 748 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 23 2 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1480 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5244.3003 0 -5244.3003 97243.861 290 0 -5919.7274 0 -5919.7274 70759.703 Loop time of 9.43787 on 1 procs for 290 steps with 1480 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5244.30025705117 -5919.72216972187 -5919.72744056422 Force two-norm initial, final = 930.19884 0.23764481 Force max component initial, final = 166.67921 0.060356093 Final line search alpha, max atom move = 1.0000000 0.060356093 Iterations, force evaluations = 290 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2639 | 9.2639 | 9.2639 | 0.0 | 98.16 Neigh | 0.097095 | 0.097095 | 0.097095 | 0.0 | 1.03 Comm | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0346 | | | 0.37 Nlocal: 1480.00 ave 1480 max 1480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7762.00 ave 7762 max 7762 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: 266424.0 ave 266424 max 266424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266424 Ave neighs/atom = 180.01622 Neighbor list builds = 5 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 290 0 -5919.7274 0 -5919.7274 70759.703 16630.791 322 0 -5933.1916 0 -5933.1916 324.41206 17155.36 Loop time of 0.912425 on 1 procs for 32 steps with 1480 atoms 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5919.72744056422 -5933.18618155692 -5933.19161386673 Force two-norm initial, final = 1282.7213 8.8553760 Force max component initial, final = 866.40067 4.5148968 Final line search alpha, max atom move = 4.1995151e-05 0.00018960377 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88686 | 0.88686 | 0.88686 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00202 | 0.00202 | 0.00202 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02355 | | | 2.58 Nlocal: 1480.00 ave 1480 max 1480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789.00 ave 7789 max 7789 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: 266728.0 ave 266728 max 266728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266728 Ave neighs/atom = 180.22162 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.680 | 5.680 | 5.680 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5933.1916 0 -5933.1916 324.41206 Loop time of 1.761e-06 on 1 procs for 0 steps with 1480 atoms 113.6% 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 | | 1.761e-06 | | |100.00 Nlocal: 1480.00 ave 1480 max 1480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7717.00 ave 7717 max 7717 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: 262202.0 ave 262202 max 262202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262202 Ave neighs/atom = 177.16351 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.680 | 5.680 | 5.680 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 -5933.1916 -5933.1916 27.276432 88.976638 7.0686468 324.41206 324.41206 415.31714 125.96354 431.95551 2.2522223 6202.7909 Loop time of 1.7e-06 on 1 procs for 0 steps with 1480 atoms 176.5% 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 | | 1.7e-06 | | |100.00 Nlocal: 1480.00 ave 1480 max 1480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7717.00 ave 7717 max 7717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131101.0 ave 131101 max 131101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262202.0 ave 262202 max 262202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262202 Ave neighs/atom = 177.16351 Neighbor list builds = 0 Dangerous builds = 0 1480 -5933.19161386673 eV 2.25222230337764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11