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 = 4.072935 4.072935 4.072935 Created orthogonal box = (0 -59.302829 0) to (29.651415 59.302829 4.072935) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0351459 5.0351459 4.072935 Created 424 atoms using lattice units in orthogonal box = (0 -59.302829 0) to (29.651415 59.302829 4.072935) create_atoms CPU = 0.000 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0351459 5.0351459 4.072935 Created 426 atoms using lattice units in orthogonal box = (0 -59.302829 0) to (29.651415 59.302829 4.072935) create_atoms CPU = 0.000 seconds 426 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 37 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 850 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_774911580446_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2947.9223 0 -2947.9223 95679.742 27 0 -3329.3645 0 -3329.3645 13793.008 Loop time of 0.278927 on 1 procs for 27 steps with 850 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2947.92226372847 -3329.36130423612 -3329.3645299627 Force two-norm initial, final = 863.26052 0.18967174 Force max component initial, final = 296.93647 0.058345127 Final line search alpha, max atom move = 1 0.058345127 Iterations, force evaluations = 27 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27757 | 0.27757 | 0.27757 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074562 | 0.00074562 | 0.00074562 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006139 | | | 0.22 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4598 ave 4598 max 4598 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: 65980 ave 65980 max 65980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65980 Ave neighs/atom = 77.623529 Neighbor list builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -3329.3645 0 -3329.3645 13793.008 14323.802 36 0 -3329.9428 0 -3329.9428 -127.55994 14432.781 Loop time of 0.0802757 on 1 procs for 9 steps with 850 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3329.3645299627 -3329.94120065688 -3329.94281774271 Force two-norm initial, final = 216.11491 4.7543277 Force max component initial, final = 150.23682 4.1422024 Final line search alpha, max atom move = 0.00010635898 0.00044056042 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077223 | 0.077223 | 0.077223 | 0.0 | 96.20 Neigh | 0.0019949 | 0.0019949 | 0.0019949 | 0.0 | 2.49 Comm | 0.00023825 | 0.00023825 | 0.00023825 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008199 | | | 1.02 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4574 ave 4574 max 4574 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: 64480 ave 64480 max 64480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64480 Ave neighs/atom = 75.858824 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.747 | 4.747 | 4.747 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3329.9428 0 -3329.9428 -127.55994 Loop time of 8.12e-07 on 1 procs for 0 steps with 850 atoms 123.2% 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 | | 8.12e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4574 ave 4574 max 4574 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: 64540 ave 64540 max 64540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64540 Ave neighs/atom = 75.929412 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.747 | 4.747 | 4.747 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 -3329.9428 -3329.9428 29.661922 119.53529 4.0705638 -127.55994 -127.55994 -138.21619 215.0927 -459.55633 2.5760026 492.95033 Loop time of 6.02e-07 on 1 procs for 0 steps with 850 atoms 332.2% 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 | | 6.02e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4574 ave 4574 max 4574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32270 ave 32270 max 32270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64540 ave 64540 max 64540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64540 Ave neighs/atom = 75.929412 Neighbor list builds = 0 Dangerous builds = 0 850 -3329.94281774271 eV 2.57600259378193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00