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 = 3.5878697 3.5878697 3.5878697 Created orthogonal box = (0.0000000 -63.374415 0.0000000) to (36.589235 63.374415 6.2143726) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6291131 5.6874475 6.2143726 Created 1246 atoms using lattice units in orthogonal box = (0.0000000 -63.374415 0.0000000) to (36.589235 63.374415 6.2143726) create_atoms CPU = 0.003 seconds 1246 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6291131 5.6874475 6.2143726 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -63.374415 0.0000000) to (36.589235 63.374415 6.2143726) create_atoms CPU = 0.003 seconds 1250 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 9 31 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 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2494 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_987541074959_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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8387.4451 0 -8387.4451 36469.086 126 0 -8756.3243 0 -8756.3243 4762.3912 Loop time of 12.0575 on 1 procs for 126 steps with 2494 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 = -8387.44513124399 -8756.31678338447 -8756.3242865333 Force two-norm initial, final = 497.59296 0.28540609 Force max component initial, final = 133.23950 0.087494131 Final line search alpha, max atom move = 0.97384447 0.085205676 Iterations, force evaluations = 126 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 98.34 Neigh | 0.1273 | 0.1273 | 0.1273 | 0.0 | 1.06 Comm | 0.03876 | 0.03876 | 0.03876 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03383 | | | 0.28 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12612.0 ave 12612 max 12612 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: 498710.0 ave 498710 max 498710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498710 Ave neighs/atom = 199.96391 Neighbor list builds = 4 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -8756.3243 0 -8756.3243 4762.3912 28820.04 131 0 -8756.5929 0 -8756.5929 -10.746531 28916.566 Loop time of 0.397313 on 1 procs for 5 steps with 2494 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 = -8756.3242865333 -8756.59115282062 -8756.59288505641 Force two-norm initial, final = 168.33736 1.7031360 Force max component initial, final = 149.53329 1.3036327 Final line search alpha, max atom move = 6.1716264e-05 8.0455341e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3925 | 0.3925 | 0.3925 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083965 | 0.00083965 | 0.00083965 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003977 | | | 1.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12534.0 ave 12534 max 12534 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: 498714.0 ave 498714 max 498714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498714 Ave neighs/atom = 199.96552 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 7.070 | 7.070 | 7.070 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8756.5929 0 -8756.5929 -10.746531 Loop time of 2.1e-06 on 1 procs for 0 steps with 2494 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12534.0 ave 12534 max 12534 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: 498202.0 ave 498202 max 498202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498202 Ave neighs/atom = 199.76022 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 7.070 | 7.070 | 7.070 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 -8756.5929 -8756.5929 36.58854 127.223 6.2120655 -10.746531 -10.746531 -72.228838 -15.387234 55.37648 2.2984596 1003.4904 Loop time of 2.414e-06 on 1 procs for 0 steps with 2494 atoms 248.6% 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 | | 2.414e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12534.0 ave 12534 max 12534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249101.0 ave 249101 max 249101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498202.0 ave 498202 max 498202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498202 Ave neighs/atom = 199.76022 Neighbor list builds = 0 Dangerous builds = 0 2494 -8756.59288505641 eV 2.29845963145201 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13