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 = 3.1701217 3.1701217 3.1701217 Created orthogonal box = (0.0000000 -35.865832 0.0000000) to (3.1701217 35.865832 4.4832290) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1701217 4.4832290 4.4832290 Created 32 atoms using lattice units in orthogonal box = (0.0000000 -35.865832 0.0000000) to (3.1701217 35.865832 4.4832290) create_atoms CPU = 0.000 seconds 32 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1701217 4.4832290 4.4832290 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -35.865832 0.0000000) to (3.1701217 35.865832 4.4832290) create_atoms CPU = 0.000 seconds 34 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 1 20 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 66 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_692442138123_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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 1 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -689.42958 0 -689.42958 -568500.21 61 0 -12884.467 0 -12884.467 49819472 Loop time of 2.09043 on 1 procs for 61 steps with 66 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 = -689.429575499814 -12884.4565593656 -12884.4674864678 Force two-norm initial, final = 65.742359 28.414702 Force max component initial, final = 18.546509 8.2284649 Final line search alpha, max atom move = 0.022674950 0.18658003 Iterations, force evaluations = 61 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0868 | 2.0868 | 2.0868 | 0.0 | 99.82 Neigh | 0.0013755 | 0.0013755 | 0.0013755 | 0.0 | 0.07 Comm | 0.001551 | 0.001551 | 0.001551 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007466 | | | 0.04 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1914.00 ave 1914 max 1914 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: 7328.00 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7328 Ave neighs/atom = 111.03030 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 1 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -12884.467 0 -12884.467 49819472 1019.4778 267 0 -22584.432 0 -22584.432 -16441.945 1073.4513 Loop time of 5.34025 on 1 procs for 206 steps with 66 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 = -12884.4674864678 -22584.4304329343 -22584.4316712096 Force two-norm initial, final = 117547.48 43.889098 Force max component initial, final = 115722.50 41.203587 Final line search alpha, max atom move = 9.2635297e-06 0.00038169065 Iterations, force evaluations = 206 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3226 | 5.3226 | 5.3226 | 0.0 | 99.67 Neigh | 0.0024739 | 0.0024739 | 0.0024739 | 0.0 | 0.05 Comm | 0.0034206 | 0.0034206 | 0.0034206 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01181 | | | 0.22 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744.00 ave 1744 max 1744 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: 5948.00 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5948 Ave neighs/atom = 90.121212 Neighbor list builds = 6 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 1 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -22584.432 0 -22584.432 -16441.945 Loop time of 1.547e-06 on 1 procs for 0 steps with 66 atoms 129.3% 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 | | 1.547e-06 | | |100.00 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744.00 ave 1744 max 1744 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: 5916.00 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5916 Ave neighs/atom = 89.636364 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 1 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.534 | 4.534 | 4.534 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 -22584.432 -22584.432 2.8072268 78.698842 4.8588836 -16441.945 -16441.945 9198.7319 8126.7315 -66651.299 1.3727174e-05 430.36509 Loop time of 1.34e-06 on 1 procs for 0 steps with 66 atoms 149.3% 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 | | 1.34e-06 | | |100.00 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744.00 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5916.00 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5916 Ave neighs/atom = 89.636364 Neighbor list builds = 0 Dangerous builds = 0 66 -22305.5522315236 eV 1.372717372692e-05 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07