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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -27.831459 0.0000000) to (12.051375 27.831459 4.2608046) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0171251 3.4789324 4.2608046 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -27.831459 0.0000000) to (12.051375 27.831459 4.2608046) create_atoms CPU = 0.001 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0171251 3.4789324 4.2608046 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -27.831459 0.0000000) to (12.051375 27.831459 4.2608046) create_atoms CPU = 0.000 seconds 204 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 15 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 388 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.882 | 4.882 | 4.882 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4008.0766 0 -4008.0766 959403.46 190 0 -4911.9525 0 -4911.9525 316286.69 Loop time of 9.79029 on 1 procs for 190 steps with 388 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 = -4008.07655431438 -4911.94810224623 -4911.95251579127 Force two-norm initial, final = 475.60072 0.62302694 Force max component initial, final = 167.41601 0.12640495 Final line search alpha, max atom move = 0.33395667 0.042213775 Iterations, force evaluations = 190 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7413 | 9.7413 | 9.7413 | 0.0 | 99.50 Neigh | 0.018304 | 0.018304 | 0.018304 | 0.0 | 0.19 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01159 | | | 0.12 Nlocal: 388.000 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4789.00 ave 4789 max 4789 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: 95378.0 ave 95378 max 95378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95378 Ave neighs/atom = 245.81959 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190 0 -4911.9525 0 -4911.9525 316286.69 2858.2105 242 0 -4933.7496 0 -4933.7496 -1981.8237 2981.7331 Loop time of 1.37656 on 1 procs for 52 steps with 388 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 = -4911.95251579127 -4933.74693017072 -4933.74960378191 Force two-norm initial, final = 1161.8715 9.6529989 Force max component initial, final = 1062.6038 6.5054814 Final line search alpha, max atom move = 0.00020734254 0.0013488631 Iterations, force evaluations = 52 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01082 | | | 0.79 Nlocal: 388.000 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4643.00 ave 4643 max 4643 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: 95006.0 ave 95006 max 95006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95006 Ave neighs/atom = 244.86082 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4933.7496 0 -4933.7496 -1981.8237 Loop time of 2.167e-06 on 1 procs for 0 steps with 388 atoms 184.6% 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 | | 2.167e-06 | | |100.00 Nlocal: 388.000 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384.00 ave 4384 max 4384 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: 90592.0 ave 90592 max 90592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90592 Ave neighs/atom = 233.48454 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.637 | 4.637 | 4.637 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 -4933.7496 -4933.7496 11.9653 56.121784 4.4403143 -1981.8237 -1981.8237 -20.739911 -2281.8658 -3642.8654 2.0548104 1585.1348 Loop time of 2.707e-06 on 1 procs for 0 steps with 388 atoms 738.8% 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 | | 2.707e-06 | | |100.00 Nlocal: 388.000 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384.00 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45296.0 ave 45296 max 45296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90592.0 ave 90592 max 90592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90592 Ave neighs/atom = 233.48454 Neighbor list builds = 0 Dangerous builds = 0 388 -4933.74960378191 eV 2.05481039810044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11