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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -36.947689 0.0000000) to (26.125962 36.947689 5.1737114) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6104638 5.7957160 5.1737114 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -36.947689 0.0000000) to (26.125962 36.947689 5.1737114) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6104638 5.7957160 5.1737114 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -36.947689 0.0000000) to (26.125962 36.947689 5.1737114) create_atoms CPU = 0.001 seconds 410 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 810 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2799.7296 0 -2799.7296 112904.28 518 0 -3280.9094 0 -3280.9094 -67973.89 Loop time of 5.68163 on 1 procs for 518 steps with 810 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 = -2799.72960577289 -3280.90623391849 -3280.90938018972 Force two-norm initial, final = 1073.1903 0.18233286 Force max component initial, final = 313.97279 0.023166548 Final line search alpha, max atom move = 1.0000000 0.023166548 Iterations, force evaluations = 518 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.533 | 5.533 | 5.533 | 0.0 | 97.38 Neigh | 0.072882 | 0.072882 | 0.072882 | 0.0 | 1.28 Comm | 0.041912 | 0.041912 | 0.041912 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03382 | | | 0.60 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 108824.0 ave 108824 max 108824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108824 Ave neighs/atom = 134.35062 Neighbor list builds = 11 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 518 0 -3280.9094 0 -3280.9094 -67973.89 9988.3042 564 0 -3301.3286 0 -3301.3286 -3.8838945 9513.3646 Loop time of 0.290708 on 1 procs for 46 steps with 810 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 = -3280.90938018972 -3301.32664066457 -3301.32864636528 Force two-norm initial, final = 827.84352 3.0429705 Force max component initial, final = 662.89369 1.1221971 Final line search alpha, max atom move = 0.00027714004 0.00031100573 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27317 | 0.27317 | 0.27317 | 0.0 | 93.97 Neigh | 0.006706 | 0.006706 | 0.006706 | 0.0 | 2.31 Comm | 0.0019508 | 0.0019508 | 0.0019508 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008885 | | | 3.06 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 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: 113820.0 ave 113820 max 113820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113820 Ave neighs/atom = 140.51852 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3301.3286 0 -3301.3286 -3.8838945 Loop time of 1.674e-06 on 1 procs for 0 steps with 810 atoms 179.2% 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 | | 1.674e-06 | | |100.00 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128.00 ave 5128 max 5128 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: 114240.0 ave 114240 max 114240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114240 Ave neighs/atom = 141.03704 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.084 | 5.084 | 5.084 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 -3301.3286 -3301.3286 26.536112 72.35859 4.954579 -3.8838945 -3.8838945 -191.95983 161.17447 19.133671 2.2766058 2374.8006 Loop time of 2.465e-06 on 1 procs for 0 steps with 810 atoms 243.4% 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 | | 2.465e-06 | | |100.00 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128.00 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57120.0 ave 57120 max 57120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114240.0 ave 114240 max 114240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114240 Ave neighs/atom = 141.03704 Neighbor list builds = 0 Dangerous builds = 0 810 -3301.32864636528 eV 2.27660576275597 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06