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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -43.940934 0.0000000) to (25.369310 43.940934 5.8718543) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4362807 5.2310636 5.8718543 Created 336 atoms using lattice units in orthogonal box = (0.0000000 -43.940934 0.0000000) to (25.369310 43.940934 5.8718543) create_atoms CPU = 0.001 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4362807 5.2310636 5.8718543 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -43.940934 0.0000000) to (25.369310 43.940934 5.8718543) create_atoms CPU = 0.001 seconds 340 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 676 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 73699559 0 73699559 3.6112521e+10 149 0 -24783.481 0 -24783.481 -178764.82 Loop time of 3.90274 on 1 procs for 149 steps with 676 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 73699559.2619095 -24783.4577508275 -24783.481110951 Force two-norm initial, final = 6.7806432e+08 2.2510278 Force max component initial, final = 1.7717340e+08 0.47048432 Final line search alpha, max atom move = 0.19329531 0.090942412 Iterations, force evaluations = 149 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5357 | 3.5357 | 3.5357 | 0.0 | 90.59 Neigh | 0.29537 | 0.29537 | 0.29537 | 0.0 | 7.57 Comm | 0.054476 | 0.054476 | 0.054476 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01721 | | | 0.44 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20107.0 ave 20107 max 20107 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: 1.26478e+06 ave 1.26478e+06 max 1.26478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264784 Ave neighs/atom = 1870.9822 Neighbor list builds = 6 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149 0 -24783.481 0 -24783.481 -178764.82 13091.313 222 0 -24968.035 0 -24968.035 -6951.8684 12938.595 Loop time of 1.65183 on 1 procs for 73 steps with 676 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 = -24783.4811109511 -24968.018113563 -24968.0349596216 Force two-norm initial, final = 9810.0090 103.68928 Force max component initial, final = 8441.8077 76.036869 Final line search alpha, max atom move = 1.8390538e-05 0.0013983590 Iterations, force evaluations = 73 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 89.59 Neigh | 0.096131 | 0.096131 | 0.096131 | 0.0 | 5.82 Comm | 0.016369 | 0.016369 | 0.016369 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05953 | | | 3.60 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19679.0 ave 19679 max 19679 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: 1.27685e+06 ave 1.27685e+06 max 1.27685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276848 Ave neighs/atom = 1888.8284 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.86 | 12.86 | 12.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24968.035 0 -24968.035 -6951.8684 Loop time of 2.197e-06 on 1 procs for 0 steps with 676 atoms 182.1% 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 | | 2.197e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19639.0 ave 19639 max 19639 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: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278984 Ave neighs/atom = 1891.9882 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.86 | 12.86 | 12.86 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 -24968.035 -24968.035 25.404732 85.107695 5.9841666 -6951.8684 -6951.8684 -4486.1086 -6773.8144 -9595.6823 2.8854657 5076.6543 Loop time of 2.871e-06 on 1 procs for 0 steps with 676 atoms 209.0% 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 | | 2.871e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19639.0 ave 19639 max 19639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 639492.0 ave 639492 max 639492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278984 Ave neighs/atom = 1891.9882 Neighbor list builds = 0 Dangerous builds = 0 676 -24968.0349596216 eV 2.88546573101932 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06