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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -37.914573 0.0000000) to (46.435678 37.914573 8.8549365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9099954 5.5148469 5.9032910 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -37.914573 0.0000000) to (46.435678 37.914573 8.8549365) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9099954 5.5148469 5.9032910 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -37.914573 0.0000000) to (46.435678 37.914573 8.8549365) create_atoms CPU = 0.002 seconds 1321 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 = 14 22 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 0 atoms, new total = 2636 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_028979335952_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 = 14 22 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) = 5.991 | 5.991 | 5.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8214.3743 0 -8214.3743 76972.072 62 0 -9271.4457 0 -9271.4457 5129.2688 Loop time of 15.7801 on 1 procs for 62 steps with 2636 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 = -8214.37429486778 -9271.4368023768 -9271.44570791901 Force two-norm initial, final = 848.23903 0.33560993 Force max component initial, final = 133.88195 0.070914872 Final line search alpha, max atom move = 1.0000000 0.070914872 Iterations, force evaluations = 62 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 99.70 Neigh | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.14 Comm | 0.01006 | 0.01006 | 0.01006 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01515 | | | 0.10 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7869.00 ave 7869 max 7869 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: 346746.0 ave 346746 max 346746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346746 Ave neighs/atom = 131.54249 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 = 14 22 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.991 | 5.991 | 5.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -9271.4457 0 -9271.4457 5129.2688 31179.806 68 0 -9272.0065 0 -9272.0065 -30.971194 31293.007 Loop time of 1.11708 on 1 procs for 6 steps with 2636 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 = -9271.44570791897 -9272.00631389164 -9272.00654173623 Force two-norm initial, final = 222.38057 2.1079385 Force max component initial, final = 194.40135 1.7409977 Final line search alpha, max atom move = 0.00020890506 0.00036370323 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051366 | 0.00051366 | 0.00051366 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003415 | | | 0.31 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7849.00 ave 7849 max 7849 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: 346790.0 ave 346790 max 346790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346790 Ave neighs/atom = 131.55918 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 = 14 22 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) = 6.129 | 6.129 | 6.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9272.0065 0 -9272.0065 -30.971194 Loop time of 3.689e-06 on 1 procs for 0 steps with 2636 atoms 189.8% 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 | | 3.689e-06 | | |100.00 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820.00 ave 7820 max 7820 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: 346332.0 ave 346332 max 346332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346332 Ave neighs/atom = 131.38543 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 = 14 22 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) = 6.129 | 6.129 | 6.129 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 -9272.0065 -9272.0065 46.310821 76.208941 8.8666362 -30.971194 -30.971194 -40.607297 36.949155 -89.255441 2.2933882 1871.7961 Loop time of 2.476e-06 on 1 procs for 0 steps with 2636 atoms 242.3% 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 | | 2.476e-06 | | |100.00 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820.00 ave 7820 max 7820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173166.0 ave 173166 max 173166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346332.0 ave 346332 max 346332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346332 Ave neighs/atom = 131.38543 Neighbor list builds = 0 Dangerous builds = 0 2636 -9272.00654173623 eV 2.29338822443552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17