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 = 3.5483741 3.5483741 3.5483741 Created orthogonal box = (0.0000000 -66.950588 0.0000000) to (33.475294 66.950588 3.5483741) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8896497 4.8896497 3.5483741 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -66.950588 0.0000000) to (33.475294 66.950588 3.5483741) create_atoms CPU = 0.003 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8896497 4.8896497 3.5483741 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -66.950588 0.0000000) to (33.475294 66.950588 3.5483741) create_atoms CPU = 0.002 seconds 714 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 = 9 34 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1418 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 = 9 34 1 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) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5177.5647 0 -5177.5647 80213.097 153 0 -5726.5445 0 -5726.5445 8717.1803 Loop time of 9.03763 on 1 procs for 153 steps with 1418 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 = -5177.56467435624 -5726.53910407825 -5726.54451995756 Force two-norm initial, final = 1217.8024 0.31635219 Force max component initial, final = 381.70037 0.095452596 Final line search alpha, max atom move = 1.0000000 0.095452596 Iterations, force evaluations = 153 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7982 | 8.7982 | 8.7982 | 0.0 | 97.35 Neigh | 0.10661 | 0.10661 | 0.10661 | 0.0 | 1.18 Comm | 0.082534 | 0.082534 | 0.082534 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05033 | | | 0.56 Nlocal: 1418.00 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12640.0 ave 12640 max 12640 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: 278212.0 ave 278212 max 278212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278212 Ave neighs/atom = 196.20028 Neighbor list builds = 3 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 = 9 34 1 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -5726.5445 0 -5726.5445 8717.1803 15905.165 158 0 -5726.7616 0 -5726.7616 -7.3172767 15960.867 Loop time of 0.258148 on 1 procs for 5 steps with 1418 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5726.54451995757 -5726.76145628807 -5726.76161238315 Force two-norm initial, final = 156.27959 0.59722984 Force max component initial, final = 117.33711 0.17130895 Final line search alpha, max atom move = 0.00028100273 4.8138282e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24972 | 0.24972 | 0.24972 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022257 | 0.0022257 | 0.0022257 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0062 | | | 2.40 Nlocal: 1418.00 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12640.0 ave 12640 max 12640 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: 279160.0 ave 279160 max 279160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279160 Ave neighs/atom = 196.86883 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 = 9 34 1 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) = 5.699 | 5.699 | 5.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5726.7616 0 -5726.7616 -7.3172767 Loop time of 6.826e-06 on 1 procs for 0 steps with 1418 atoms 190.4% 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 | | 6.826e-06 | | |100.00 Nlocal: 1418.00 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12640.0 ave 12640 max 12640 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: 278532.0 ave 278532 max 278532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278532 Ave neighs/atom = 196.42595 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 = 9 34 1 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) = 5.699 | 5.699 | 5.699 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 -5726.7616 -5726.7616 33.534423 134.30641 3.5437974 -7.3172767 -7.3172767 -17.226631 3.6061525 -8.3313511 2.2610944 542.74946 Loop time of 7.217e-06 on 1 procs for 0 steps with 1418 atoms 263.3% 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 | | 7.217e-06 | | |100.00 Nlocal: 1418.00 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12640.0 ave 12640 max 12640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139266.0 ave 139266 max 139266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278532.0 ave 278532 max 278532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278532 Ave neighs/atom = 196.42595 Neighbor list builds = 0 Dangerous builds = 0 1418 -5726.76161238315 eV 2.26109443231369 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10