LAMMPS (23 Jun 2022) 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 = 4.1537001 4.1537001 4.1537001 Created orthogonal box = (0 -78.371856 0) to (39.185928 78.371856 4.1537001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7237872 5.7237872 4.1537001 Created 712 atoms using lattice units in orthogonal box = (0 -78.371856 0) to (39.185928 78.371856 4.1537001) create_atoms CPU = 0.000 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7237872 5.7237872 4.1537001 Created 714 atoms using lattice units in orthogonal box = (0 -78.371856 0) to (39.185928 78.371856 4.1537001) create_atoms CPU = 0.000 seconds 714 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 37 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 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1420 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_463728687265_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2664.4547 0 -2664.4547 177745.04 144 0 -4296.1945 0 -4296.1945 1302.4719 Loop time of 1.54031 on 1 procs for 144 steps with 1420 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2664.45474541407 -4296.19082845305 -4296.19454985396 Force two-norm initial, final = 4398.9532 0.17156101 Force max component initial, final = 1534.4403 0.029254718 Final line search alpha, max atom move = 1 0.029254718 Iterations, force evaluations = 144 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 97.28 Neigh | 0.025037 | 0.025037 | 0.025037 | 0.0 | 1.63 Comm | 0.010683 | 0.010683 | 0.010683 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006198 | | | 0.40 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11056 ave 11056 max 11056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199332 ave 199332 max 199332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199332 Ave neighs/atom = 140.37465 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 -4296.1945 0 -4296.1945 1302.4719 25512.64 147 0 -4296.2332 0 -4296.2332 117.94534 25533.403 Loop time of 0.0355924 on 1 procs for 3 steps with 1420 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4296.19454985392 -4296.23283738091 -4296.23317797682 Force two-norm initial, final = 45.065068 3.9897845 Force max component initial, final = 40.697523 3.7306053 Final line search alpha, max atom move = 0.0002705023 0.0010091373 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034581 | 0.034581 | 0.034581 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023109 | 0.00023109 | 0.00023109 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007807 | | | 2.19 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11056 ave 11056 max 11056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199216 ave 199216 max 199216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199216 Ave neighs/atom = 140.29296 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 5.78 | 5.78 | 5.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4296.2332 0 -4296.2332 117.94534 Loop time of 5.91e-07 on 1 procs for 0 steps with 1420 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11040 ave 11040 max 11040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199144 ave 199144 max 199144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199144 Ave neighs/atom = 140.24225 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 5.78 | 5.78 | 5.78 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 -4296.2332 -4296.2332 39.143942 157.01867 4.1542519 117.94534 117.94534 41.969378 234.49962 77.367033 2.6591225 562.79441 Loop time of 4.61e-07 on 1 procs for 0 steps with 1420 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11040 ave 11040 max 11040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99572 ave 99572 max 99572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199144 ave 199144 max 199144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199144 Ave neighs/atom = 140.24225 Neighbor list builds = 0 Dangerous builds = 0 1420 -4296.23317797682 eV 2.65912254956003 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01