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 = 3.3116877 3.3116877 3.3116877 Created orthogonal box = (0.0000000 -66.399131 0.0000000) to (38.335556 66.399131 5.7360113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1495523 5.2855030 5.7360113 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -66.399131 0.0000000) to (38.335556 66.399131 5.7360113) create_atoms CPU = 0.010 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1495523 5.2855030 5.7360113 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -66.399131 0.0000000) to (38.335556 66.399131 5.7360113) create_atoms CPU = 0.010 seconds 1610 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 36 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 3210 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11654.985 0 -11654.985 89549.841 154 0 -12459.05 0 -12459.05 110530.27 Loop time of 23.4831 on 1 procs for 154 steps with 3210 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 = -11654.9845056244 -12459.0379606418 -12459.0503956204 Force two-norm initial, final = 826.68432 0.66667166 Force max component initial, final = 177.99563 0.044364425 Final line search alpha, max atom move = 0.43298233 0.019209012 Iterations, force evaluations = 154 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.038 | 23.038 | 23.038 | 0.0 | 98.11 Neigh | 0.24219 | 0.24219 | 0.24219 | 0.0 | 1.03 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09445 | | | 0.40 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14027.0 ave 14027 max 14027 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: 625664.0 ave 625664 max 625664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625664 Ave neighs/atom = 194.91090 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.33 | 11.33 | 11.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154 0 -12459.05 0 -12459.05 110530.27 29201.433 175 0 -12494.87 0 -12494.87 231.78899 30172.895 Loop time of 1.93789 on 1 procs for 21 steps with 3210 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12459.0503956203 -12494.8685248624 -12494.8695784069 Force two-norm initial, final = 3733.2406 10.440086 Force max component initial, final = 3028.9551 5.9577675 Final line search alpha, max atom move = 0.00014691278 0.00087527217 Iterations, force evaluations = 21 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7416 | 1.7416 | 1.7416 | 0.0 | 89.87 Neigh | 0.15571 | 0.15571 | 0.15571 | 0.0 | 8.04 Comm | 0.0097624 | 0.0097624 | 0.0097624 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03084 | | | 1.59 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13930.0 ave 13930 max 13930 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: 620444.0 ave 620444 max 620444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620444 Ave neighs/atom = 193.28474 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12494.87 0 -12494.87 231.78899 Loop time of 6.395e-06 on 1 procs for 0 steps with 3210 atoms 187.6% 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 | | 6.395e-06 | | |100.00 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13992.0 ave 13992 max 13992 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: 619712.0 ave 619712 max 619712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619712 Ave neighs/atom = 193.05670 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 10.84 | 10.84 | 10.84 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 -12494.87 -12494.87 38.718725 135.44776 5.7533941 231.78899 231.78899 132.60258 245.44906 317.31533 2.2465533 2175.8339 Loop time of 6.405e-06 on 1 procs for 0 steps with 3210 atoms 281.0% 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 | | 6.405e-06 | | |100.00 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13992.0 ave 13992 max 13992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309856.0 ave 309856 max 309856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619712.0 ave 619712 max 619712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619712 Ave neighs/atom = 193.05670 Neighbor list builds = 0 Dangerous builds = 0 3210 -12494.8695784069 eV 2.24655333250814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28