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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -33.119130 0.0000000) to (23.418761 33.119130 4.0766831) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5482972 4.5162450 4.0766831 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -33.119130 0.0000000) to (23.418761 33.119130 4.0766831) create_atoms CPU = 0.002 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5482972 4.5162450 4.0766831 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -33.119130 0.0000000) to (23.418761 33.119130 4.0766831) create_atoms CPU = 0.001 seconds 266 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 526 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_331285495617_004#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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.913 | 4.913 | 4.913 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1458.5219 0 -1458.5219 125016.42 88 0 -2024.2763 0 -2024.2763 4668.5907 Loop time of 2.47462 on 1 procs for 88 steps with 526 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 = -1458.52189014608 -2024.27438676188 -2024.27632438527 Force two-norm initial, final = 980.73894 0.19070156 Force max component initial, final = 325.94443 0.024166963 Final line search alpha, max atom move = 1.0000000 0.024166963 Iterations, force evaluations = 88 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4047 | 2.4047 | 2.4047 | 0.0 | 97.18 Neigh | 0.030256 | 0.030256 | 0.030256 | 0.0 | 1.22 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01521 | | | 0.61 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5826.00 ave 5826 max 5826 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: 125108.0 ave 125108 max 125108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125108 Ave neighs/atom = 237.84791 Neighbor list builds = 2 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.913 | 4.913 | 4.913 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -2024.2763 0 -2024.2763 4668.5907 6323.8242 98 0 -2024.5317 0 -2024.5317 -560.71347 6344.1323 Loop time of 0.178622 on 1 procs for 10 steps with 526 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 = -2024.27632438526 -2024.53051449403 -2024.53166779162 Force two-norm initial, final = 64.565603 4.7336852 Force max component initial, final = 45.785603 3.3293746 Final line search alpha, max atom move = 0.00023790600 0.00079207822 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17231 | 0.17231 | 0.17231 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004697 | | | 2.63 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 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: 126332.0 ave 126332 max 126332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126332 Ave neighs/atom = 240.17490 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2024.5317 0 -2024.5317 -560.71347 Loop time of 7.097e-06 on 1 procs for 0 steps with 526 atoms 183.2% 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 | | 7.097e-06 | | |100.00 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5810.00 ave 5810 max 5810 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: 124608.0 ave 124608 max 124608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124608 Ave neighs/atom = 236.89734 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.051 | 5.051 | 5.051 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 -2024.5317 -2024.5317 23.634851 66.239441 4.0523104 -560.71347 -560.71347 -10.761667 -840.83065 -830.5481 2.3314776 601.83804 Loop time of 7.257e-06 on 1 procs for 0 steps with 526 atoms 248.0% 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 | | 7.257e-06 | | |100.00 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5810.00 ave 5810 max 5810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62304.0 ave 62304 max 62304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124608.0 ave 124608 max 124608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124608 Ave neighs/atom = 236.89734 Neighbor list builds = 0 Dangerous builds = 0 526 -2024.53166779162 eV 2.33147758572939 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03