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 = 3.9200809 3.9200809 3.9200809 Created orthogonal box = (0 -45.715606 0) to (22.857803 45.715606 3.9200809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3783066 5.3783066 3.9200809 Created 272 atoms using lattice units in orthogonal box = (0 -45.715606 0) to (22.857803 45.715606 3.9200809) create_atoms CPU = 0.000 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3783066 5.3783066 3.9200809 Created 274 atoms using lattice units in orthogonal box = (0 -45.715606 0) to (22.857803 45.715606 3.9200809) create_atoms CPU = 0.000 seconds 274 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 23 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 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 544 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2994.246 0 -2994.246 46702.569 54 0 -3129.0192 0 -3129.0192 14654.496 Loop time of 0.20194 on 1 procs for 54 steps with 544 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2994.24595121619 -3129.01725285922 -3129.01924582404 Force two-norm initial, final = 229.46478 0.12550383 Force max component initial, final = 64.477232 0.014224327 Final line search alpha, max atom move = 1 0.014224327 Iterations, force evaluations = 54 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19454 | 0.19454 | 0.19454 | 0.0 | 96.33 Neigh | 0.0047474 | 0.0047474 | 0.0047474 | 0.0 | 2.35 Comm | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009267 | | | 0.46 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4946 ave 4946 max 4946 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: 76712 ave 76712 max 76712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76712 Ave neighs/atom = 141.01471 Neighbor list builds = 2 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3129.0192 0 -3129.0192 14654.496 8192.6423 64 0 -3129.4652 0 -3129.4652 177.36647 8236.0565 Loop time of 0.0241511 on 1 procs for 10 steps with 544 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3129.01924582404 -3129.46484474162 -3129.46517590003 Force two-norm initial, final = 141.8585 2.4920062 Force max component initial, final = 121.47119 1.9178524 Final line search alpha, max atom move = 0.00028075173 0.00053844039 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023206 | 0.023206 | 0.023206 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020438 | 0.00020438 | 0.00020438 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007412 | | | 3.07 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4971 ave 4971 max 4971 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: 76640 ave 76640 max 76640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76640 Ave neighs/atom = 140.88235 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 4.714 | 4.714 | 4.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3129.4652 0 -3129.4652 177.36647 Loop time of 6.81e-07 on 1 procs for 0 steps with 544 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4941 ave 4941 max 4941 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: 76584 ave 76584 max 76584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76584 Ave neighs/atom = 140.77941 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 4.714 | 4.714 | 4.714 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 -3129.4652 -3129.4652 22.822384 92.25295 3.9118126 177.36647 177.36647 276.9772 376.43675 -121.31454 2.471479 324.06065 Loop time of 4.9e-07 on 1 procs for 0 steps with 544 atoms 204.1% 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 | | 4.9e-07 | | |100.00 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4941 ave 4941 max 4941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38292 ave 38292 max 38292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76584 ave 76584 max 76584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76584 Ave neighs/atom = 140.77941 Neighbor list builds = 0 Dangerous builds = 0 544 -3129.46517590003 eV 2.47147898799163 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00