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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -72.900007 0.0000000) to (51.548090 72.900007 5.7275655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0003578 6.7500007 5.7275655 Created 1296 atoms using lattice units in orthogonal box = (0.0000000 -72.900007 0.0000000) to (51.548090 72.900007 5.7275655) create_atoms CPU = 0.010 seconds 1296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0003578 6.7500007 5.7275655 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -72.900007 0.0000000) to (51.548090 72.900007 5.7275655) create_atoms CPU = 0.009 seconds 1300 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 38 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2592 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.121 | 6.121 | 6.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8540.4123 0 -8540.4123 5301.3982 81 0 -8695.0438 0 -8695.0438 4768.3241 Loop time of 5.38791 on 1 procs for 81 steps with 2592 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 = -8540.41229946823 -8695.03623680068 -8695.04380762469 Force two-norm initial, final = 47.371045 0.24238463 Force max component initial, final = 5.7437890 0.025607675 Final line search alpha, max atom move = 1.0000000 0.025607675 Iterations, force evaluations = 81 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2642 | 5.2642 | 5.2642 | 0.0 | 97.70 Neigh | 0.0432 | 0.0432 | 0.0432 | 0.0 | 0.80 Comm | 0.041446 | 0.041446 | 0.041446 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0391 | | | 0.73 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10449.0 ave 10449 max 10449 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: 343208.0 ave 343208 max 343208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343208 Ave neighs/atom = 132.41049 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.114 | 6.114 | 6.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -8695.0438 0 -8695.0438 4768.3241 43046.734 91 0 -8696.2019 0 -8696.2019 29.142393 43300.907 Loop time of 0.477879 on 1 procs for 10 steps with 2592 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 = -8695.04380762469 -8696.20104211307 -8696.20193620232 Force two-norm initial, final = 281.61717 1.5114747 Force max component initial, final = 263.86372 1.0546954 Final line search alpha, max atom move = 0.00023605923 0.00024897058 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41933 | 0.41933 | 0.41933 | 0.0 | 87.75 Neigh | 0.043294 | 0.043294 | 0.043294 | 0.0 | 9.06 Comm | 0.0035123 | 0.0035123 | 0.0035123 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01175 | | | 2.46 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10456.0 ave 10456 max 10456 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: 342816.0 ave 342816 max 342816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342816 Ave neighs/atom = 132.25926 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.252 | 6.252 | 6.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8696.2019 0 -8696.2019 29.142393 Loop time of 6.555e-06 on 1 procs for 0 steps with 2592 atoms 198.3% 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 | | 6.555e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10449.0 ave 10449 max 10449 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: 342696.0 ave 342696 max 342696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342696 Ave neighs/atom = 132.21296 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.252 | 6.252 | 6.252 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 -8696.2019 -8696.2019 51.374932 147.1483 5.7278348 29.142393 29.142393 38.893686 29.923228 18.610264 2.7109356 1267.1471 Loop time of 6.786e-06 on 1 procs for 0 steps with 2592 atoms 265.3% 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 | | 6.786e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10449.0 ave 10449 max 10449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171348.0 ave 171348 max 171348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342696.0 ave 342696 max 342696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342696 Ave neighs/atom = 132.21296 Neighbor list builds = 0 Dangerous builds = 0 2592 -8696.20193620232 eV 2.7109355881551 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06