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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -45.123463 0.0000000) to (11.280866 45.123463 3.5673230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5123463 4.5123463 3.5673230 Created 160 atoms using lattice units in orthogonal box = (0.0000000 -45.123463 0.0000000) to (11.280866 45.123463 3.5673230) create_atoms CPU = 0.002 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5123463 4.5123463 3.5673230 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -45.123463 0.0000000) to (11.280866 45.123463 3.5673230) create_atoms CPU = 0.001 seconds 162 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 33 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 322 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_196726067688_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1256.9477 0 -1256.9477 85071.507 43 0 -1353.3534 0 -1353.3534 51012.08 Loop time of 1.94544 on 1 procs for 43 steps with 322 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 = -1256.94769164316 -1353.35223919243 -1353.35339428873 Force two-norm initial, final = 187.16890 0.30107360 Force max component initial, final = 73.004484 0.049185662 Final line search alpha, max atom move = 1.0000000 0.049185662 Iterations, force evaluations = 43 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9323 | 1.9323 | 1.9323 | 0.0 | 99.32 Neigh | 0.0033574 | 0.0033574 | 0.0033574 | 0.0 | 0.17 Comm | 0.0050097 | 0.0050097 | 0.0050097 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00477 | | | 0.25 Nlocal: 322.000 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2502.00 ave 2502 max 2502 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: 19056.0 ave 19056 max 19056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19056 Ave neighs/atom = 59.180124 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1353.3534 0 -1353.3534 51012.08 3631.7611 97 0 -1356.5963 0 -1356.5963 -117.7895 3761.682 Loop time of 1.31865 on 1 procs for 54 steps with 322 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 = -1353.35339428873 -1356.59601354868 -1356.59632951268 Force two-norm initial, final = 217.15592 1.6829146 Force max component initial, final = 181.99567 1.2366127 Final line search alpha, max atom move = 0.00028137205 0.00034794824 Iterations, force evaluations = 54 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 97.72 Neigh | 0.013308 | 0.013308 | 0.013308 | 0.0 | 1.01 Comm | 0.003961 | 0.003961 | 0.003961 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01284 | | | 0.97 Nlocal: 322.000 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646.00 ave 2646 max 2646 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: 18760.0 ave 18760 max 18760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18760 Ave neighs/atom = 58.260870 Neighbor list builds = 4 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 4 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1356.5963 0 -1356.5963 -117.7895 Loop time of 6.726e-06 on 1 procs for 0 steps with 322 atoms 178.4% 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 | | 6.726e-06 | | |100.00 Nlocal: 322.000 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2654.00 ave 2654 max 2654 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: 19460.0 ave 19460 max 19460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19460 Ave neighs/atom = 60.434783 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 4 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.565 | 4.565 | 4.565 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 -1356.5963 -1356.5963 11.191041 94.946966 3.540222 -117.7895 -117.7895 110.5443 58.784226 -522.69703 2.299543 154.67446 Loop time of 7.728e-06 on 1 procs for 0 steps with 322 atoms 207.0% 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 | | 7.728e-06 | | |100.00 Nlocal: 322.000 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2654.00 ave 2654 max 2654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9730.00 ave 9730 max 9730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19460.0 ave 19460 max 19460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19460 Ave neighs/atom = 60.434783 Neighbor list builds = 0 Dangerous builds = 0 322 -1356.59632951268 eV 2.29954295156876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03