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 = 3.3116877 3.3116877 3.3116877 Created orthogonal box = (0.0000000 -48.218900 0.0000000) to (24.109450 48.218900 3.3116877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0940576 4.0940576 3.3116877 Created 424 atoms using lattice units in orthogonal box = (0.0000000 -48.218900 0.0000000) to (24.109450 48.218900 3.3116877) create_atoms CPU = 0.001 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0940576 4.0940576 3.3116877 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -48.218900 0.0000000) to (24.109450 48.218900 3.3116877) create_atoms CPU = 0.001 seconds 426 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 26 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 844 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2450.0219 0 -2450.0219 234465.73 70 0 -3263.2741 0 -3263.2741 89117.676 Loop time of 2.74422 on 1 procs for 70 steps with 844 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 = -2450.02192390528 -3263.27173185072 -3263.27409285925 Force two-norm initial, final = 2072.8899 0.27820501 Force max component initial, final = 723.87670 0.031268668 Final line search alpha, max atom move = 1.0000000 0.031268668 Iterations, force evaluations = 70 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7038 | 2.7038 | 2.7038 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0164 | | | 0.60 Nlocal: 844.000 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7775.00 ave 7775 max 7775 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: 167776.0 ave 167776 max 167776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167776 Ave neighs/atom = 198.78673 Neighbor list builds = 0 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -3263.2741 0 -3263.2741 89117.676 7699.8803 572 0 -3449.7785 0 -3449.7785 432.98695 9477.7526 Loop time of 10.4759 on 1 procs for 502 steps with 844 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 = -3263.27409285924 -3449.77631411322 -3449.77849427843 Force two-norm initial, final = 766.63624 7.1197626 Force max component initial, final = 582.06971 4.2956883 Final line search alpha, max atom move = 0.00019168388 0.00082341422 Iterations, force evaluations = 502 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6634 | 9.6634 | 9.6634 | 0.0 | 92.24 Neigh | 0.36737 | 0.36737 | 0.36737 | 0.0 | 3.51 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3363 | | | 3.21 Nlocal: 844.000 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478.00 ave 8478 max 8478 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: 138264.0 ave 138264 max 138264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138264 Ave neighs/atom = 163.81991 Neighbor list builds = 19 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.155 | 5.155 | 5.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3449.7785 0 -3449.7785 432.98695 Loop time of 6.746e-06 on 1 procs for 0 steps with 844 atoms 163.1% 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 | | 6.746e-06 | | |100.00 Nlocal: 844.000 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478.00 ave 8478 max 8478 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: 138584.0 ave 138584 max 138584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138584 Ave neighs/atom = 164.19905 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.155 | 5.155 | 5.155 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 -3449.7785 -3449.7785 28.969648 116.49163 2.8084546 432.98695 432.98695 175.67591 507.46208 615.82285 2.3636218 1194.6079 Loop time of 7.046e-06 on 1 procs for 0 steps with 844 atoms 255.5% 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 | | 7.046e-06 | | |100.00 Nlocal: 844.000 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478.00 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69292.0 ave 69292 max 69292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138584.0 ave 138584 max 138584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138584 Ave neighs/atom = 164.19905 Neighbor list builds = 0 Dangerous builds = 0 844 -3449.77849427842 eV 2.36362175231556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15