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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -48.730786 0.0000000) to (59.682780 48.730786 9.8787640) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7230063 6.0079051 6.5858426 Created 1751 atoms using lattice units in orthogonal box = (0.0000000 -48.730786 0.0000000) to (59.682780 48.730786 9.8787640) create_atoms CPU = 0.002 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7230063 6.0079051 6.5858426 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -48.730786 0.0000000) to (59.682780 48.730786 9.8787640) create_atoms CPU = 0.002 seconds 1757 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 3497 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_140175748626_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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 18.12 | 18.12 | 18.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9637.6646 0 -9637.6646 16376.316 171 0 -10172.924 0 -10172.924 850.90715 Loop time of 27.7267 on 1 procs for 171 steps with 3497 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 = -9637.66464607881 -10172.9143875528 -10172.9237714719 Force two-norm initial, final = 388.71435 0.31808933 Force max component initial, final = 71.778698 0.075772852 Final line search alpha, max atom move = 1.0000000 0.075772852 Iterations, force evaluations = 171 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.956 | 26.956 | 26.956 | 0.0 | 97.22 Neigh | 0.62726 | 0.62726 | 0.62726 | 0.0 | 2.26 Comm | 0.083905 | 0.083905 | 0.083905 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05986 | | | 0.22 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21420.0 ave 21420 max 21420 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: 2.31843e+06 ave 2.31843e+06 max 2.31843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2318426 Ave neighs/atom = 662.97569 Neighbor list builds = 6 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.12 | 18.12 | 18.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171 0 -10172.924 0 -10172.924 850.90715 57462.572 180 0 -10174.202 0 -10174.202 23.999983 57520.962 Loop time of 1.07838 on 1 procs for 9 steps with 3497 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 = -10172.9237714718 -10174.2018057064 -10174.2018518246 Force two-norm initial, final = 258.28408 2.0624429 Force max component initial, final = 225.38824 1.8244230 Final line search alpha, max atom move = 0.0029435056 0.0053701994 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020112 | 0.0020112 | 0.0020112 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009152 | | | 0.85 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21303.0 ave 21303 max 21303 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: 2.31751e+06 ave 2.31751e+06 max 2.31751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2317514 Ave neighs/atom = 662.71490 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 17.63 | 17.63 | 17.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10174.202 0 -10174.202 23.999983 Loop time of 2.004e-06 on 1 procs for 0 steps with 3497 atoms 199.6% 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 | | 2.004e-06 | | |100.00 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21287.0 ave 21287 max 21287 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: 2.31624e+06 ave 2.31624e+06 max 2.31624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2316236 Ave neighs/atom = 662.34944 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 17.63 | 17.63 | 17.63 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 -10174.202 -10174.202 59.334001 98.240909 9.8680224 23.999983 23.999983 7.0843013 14.153818 50.761831 2.5519466 2134.3306 Loop time of 4.667e-06 on 1 procs for 0 steps with 3497 atoms 278.6% 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 | | 4.667e-06 | | |100.00 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21287.0 ave 21287 max 21287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.15812e+06 ave 1.15812e+06 max 1.15812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.31624e+06 ave 2.31624e+06 max 2.31624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2316236 Ave neighs/atom = 662.34944 Neighbor list builds = 0 Dangerous builds = 0 3497 -10174.2018518246 eV 2.55194660258381 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30