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 = 3.5200135 3.5200135 3.5200135 Created orthogonal box = (0.0000000 -70.576051 0.0000000) to (40.747102 70.576051 6.0968422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4734914 5.6179941 6.0968422 Created 1607 atoms using lattice units in orthogonal box = (0.0000000 -70.576051 0.0000000) to (40.747102 70.576051 6.0968422) create_atoms CPU = 0.004 seconds 1607 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4734914 5.6179941 6.0968422 Created 1609 atoms using lattice units in orthogonal box = (0.0000000 -70.576051 0.0000000) to (40.747102 70.576051 6.0968422) create_atoms CPU = 0.004 seconds 1609 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 34 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 3215 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_871937946490_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14159.456 0 -14159.456 4495.7176 107 0 -14260.837 0 -14260.837 5653.6764 Loop time of 6.7361 on 1 procs for 107 steps with 3215 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14159.4561161757 -14260.823060297 -14260.8370147992 Force two-norm initial, final = 73.845412 0.38802670 Force max component initial, final = 23.226125 0.10853630 Final line search alpha, max atom move = 0.86929275 0.094349819 Iterations, force evaluations = 107 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5165 | 6.5165 | 6.5165 | 0.0 | 96.74 Neigh | 0.1366 | 0.1366 | 0.1366 | 0.0 | 2.03 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03759 | | | 0.56 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17161.0 ave 17161 max 17161 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: 720378.0 ave 720378 max 720378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720378 Ave neighs/atom = 224.06781 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.77 | 11.77 | 11.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -14260.837 0 -14260.837 5653.6764 35066.227 112 0 -14261.328 0 -14261.328 -51.110297 35178.439 Loop time of 0.271512 on 1 procs for 5 steps with 3215 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 = -14260.837014799 -14261.3277198163 -14261.3284366208 Force two-norm initial, final = 273.95775 3.6534555 Force max component initial, final = 255.31204 3.3579737 Final line search alpha, max atom move = 0.00010715061 0.00035980893 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26516 | 0.26516 | 0.26516 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005257 | | | 1.94 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17181.0 ave 17181 max 17181 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: 720274.0 ave 720274 max 720274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720274 Ave neighs/atom = 224.03546 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 11.28 | 11.28 | 11.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14261.328 0 -14261.328 -51.110297 Loop time of 2.226e-06 on 1 procs for 0 steps with 3215 atoms 179.7% 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 | | 2.226e-06 | | |100.00 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17181.0 ave 17181 max 17181 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: 719850.0 ave 719850 max 719850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719850 Ave neighs/atom = 223.90358 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 11.28 | 11.28 | 11.28 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 -14261.328 -14261.328 40.756723 141.69743 6.0913751 -51.110297 -51.110297 -152.97259 -43.86143 43.503127 2.1894412 987.28318 Loop time of 4.45e-06 on 1 procs for 0 steps with 3215 atoms 247.2% 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 | | 4.45e-06 | | |100.00 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17181.0 ave 17181 max 17181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359925.0 ave 359925 max 359925 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 719850.0 ave 719850 max 719850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 719850 Ave neighs/atom = 223.90358 Neighbor list builds = 0 Dangerous builds = 0 3215 -14173.6830299882 eV 2.18944123082294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07