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 -51.730215 0.0000000) to (25.865107 51.730215 3.3116877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6641997 4.6641997 3.3116877 Created 488 atoms using lattice units in orthogonal box = (0.0000000 -51.730215 0.0000000) to (25.865107 51.730215 3.3116877) create_atoms CPU = 0.002 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6641997 4.6641997 3.3116877 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -51.730215 0.0000000) to (25.865107 51.730215 3.3116877) create_atoms CPU = 0.002 seconds 490 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 = 7 28 1 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 = 970 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 = 7 28 1 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3315.3184 0 -3315.3184 122432.71 51 0 -3742.076 0 -3742.076 60771.971 Loop time of 2.22754 on 1 procs for 51 steps with 970 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 = -3315.31842027271 -3742.07253910696 -3742.07595673953 Force two-norm initial, final = 1001.4630 0.38805182 Force max component initial, final = 342.39402 0.033664487 Final line search alpha, max atom move = 0.84609038 0.028483199 Iterations, force evaluations = 51 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1935 | 2.1935 | 2.1935 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0131 | | | 0.59 Nlocal: 970.000 ave 970 max 970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9500.00 ave 9500 max 9500 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: 192376.0 ave 192376 max 192376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192376 Ave neighs/atom = 198.32577 Neighbor list builds = 0 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 = 7 28 1 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3742.076 0 -3742.076 60771.971 8862.1263 671 0 -3966.9118 0 -3966.9118 -593.36239 10927.536 Loop time of 15.4039 on 1 procs for 620 steps with 970 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 = -3742.07595673953 -3966.90954765813 -3966.91175377198 Force two-norm initial, final = 677.07567 9.1642040 Force max component initial, final = 618.06056 6.6110337 Final line search alpha, max atom move = 0.00025720760 0.0017004081 Iterations, force evaluations = 620 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.033 | 14.033 | 14.033 | 0.0 | 91.10 Neigh | 0.75166 | 0.75166 | 0.75166 | 0.0 | 4.88 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4682 | | | 3.04 Nlocal: 970.000 ave 970 max 970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636.00 ave 8636 max 8636 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: 159628.0 ave 159628 max 159628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159628 Ave neighs/atom = 164.56495 Neighbor list builds = 33 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 = 9 34 1 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) = 5.180 | 5.180 | 5.180 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3966.9118 0 -3966.9118 -593.36239 Loop time of 6.175e-06 on 1 procs for 0 steps with 970 atoms 194.3% 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 | | 6.175e-06 | | |100.00 Nlocal: 970.000 ave 970 max 970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636.00 ave 8636 max 8636 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: 159712.0 ave 159712 max 159712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159712 Ave neighs/atom = 164.65155 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 = 9 34 1 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) = 5.180 | 5.180 | 5.180 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 -3966.9118 -3966.9118 31.027187 125.24799 2.8119595 -593.36239 -593.36239 -439.13797 -517.91632 -823.03287 2.3310349 1538.0345 Loop time of 6.415e-06 on 1 procs for 0 steps with 970 atoms 327.4% 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 | | 6.415e-06 | | |100.00 Nlocal: 970.000 ave 970 max 970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8636.00 ave 8636 max 8636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79856.0 ave 79856 max 79856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159712.0 ave 159712 max 159712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159712 Ave neighs/atom = 164.65155 Neighbor list builds = 0 Dangerous builds = 0 970 -3966.91175377198 eV 2.33103485584653 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19