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 = 3.1582519 3.1582519 3.1582519 Created orthogonal box = (0.0000000 -41.898947 0.0000000) to (14.813515 41.898947 4.4664427) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3867326 4.7612439 4.4664427 Created 176 atoms using lattice units in orthogonal box = (0.0000000 -41.898947 0.0000000) to (14.813515 41.898947 4.4664427) create_atoms CPU = 0.001 seconds 176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3867326 4.7612439 4.4664427 Created 178 atoms using lattice units in orthogonal box = (0.0000000 -41.898947 0.0000000) to (14.813515 41.898947 4.4664427) create_atoms CPU = 0.000 seconds 178 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 354 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_228581001644_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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1934.3801 0 -1934.3801 180811.69 86 0 -2237.0165 0 -2237.0165 33838.873 Loop time of 0.336111 on 1 procs for 86 steps with 354 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 = -1934.3800878909 -2237.01436060611 -2237.01649629928 Force two-norm initial, final = 537.48947 0.28633961 Force max component initial, final = 163.01620 0.071568062 Final line search alpha, max atom move = 1.0000000 0.071568062 Iterations, force evaluations = 86 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3239 | 0.3239 | 0.3239 | 0.0 | 96.37 Neigh | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 1.11 Comm | 0.0051402 | 0.0051402 | 0.0051402 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003343 | | | 0.99 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 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: 59020.0 ave 59020 max 59020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59020 Ave neighs/atom = 166.72316 Neighbor list builds = 1 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -2237.0165 0 -2237.0165 33838.873 5544.3799 106 0 -2239.7061 0 -2239.7061 126.24821 5607.6878 Loop time of 0.0505559 on 1 procs for 20 steps with 354 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 = -2237.01649629928 -2239.70499267102 -2239.70611385381 Force two-norm initial, final = 287.45939 2.5194872 Force max component initial, final = 277.21469 1.4585166 Final line search alpha, max atom move = 0.00036181835 0.00052771806 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046436 | 0.046436 | 0.046436 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071768 | 0.00071768 | 0.00071768 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003403 | | | 6.73 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4164.00 ave 4164 max 4164 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: 59016.0 ave 59016 max 59016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59016 Ave neighs/atom = 166.71186 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2239.7061 0 -2239.7061 126.24821 Loop time of 1.835e-06 on 1 procs for 0 steps with 354 atoms 163.5% 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 | | 1.835e-06 | | |100.00 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 58764.0 ave 58764 max 58764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58764 Ave neighs/atom = 166.00000 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.601 | 4.601 | 4.601 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 -2239.7061 -2239.7061 14.877939 82.873888 4.5480303 126.24821 126.24821 10.241021 412.11888 -43.615284 2.5109515 418.11073 Loop time of 2.225e-06 on 1 procs for 0 steps with 354 atoms 224.7% 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 | | 2.225e-06 | | |100.00 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29382.0 ave 29382 max 29382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58764.0 ave 58764 max 58764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58764 Ave neighs/atom = 166.00000 Neighbor list builds = 0 Dangerous builds = 0 354 -2239.70611385381 eV 2.51095146211626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00