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 = 2.6534432 2.6534432 2.6534432 Created orthogonal box = (0.0000000 -33.772818 0.0000000) to (23.880989 33.772818 3.7525354) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4224053 4.5864321 3.7525354 Created 324 atoms using lattice units in orthogonal box = (0.0000000 -33.772818 0.0000000) to (23.880989 33.772818 3.7525354) create_atoms CPU = 0.001 seconds 324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4224053 4.5864321 3.7525354 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -33.772818 0.0000000) to (23.880989 33.772818 3.7525354) create_atoms CPU = 0.001 seconds 326 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 646 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_201919462778_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.933 | 4.933 | 4.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4312.7784 0 -4312.7784 513188.72 65 0 -5371.0386 0 -5371.0386 34082.922 Loop time of 2.69205 on 1 procs for 65 steps with 646 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 = -4312.77836836449 -5371.03322266834 -5371.03856571509 Force two-norm initial, final = 3501.5642 0.47449513 Force max component initial, final = 1075.1076 0.069140992 Final line search alpha, max atom move = 0.95025064 0.065701272 Iterations, force evaluations = 65 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6566 | 2.6566 | 2.6566 | 0.0 | 98.68 Neigh | 0.022768 | 0.022768 | 0.022768 | 0.0 | 0.85 Comm | 0.007396 | 0.007396 | 0.007396 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005329 | | | 0.20 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033.00 ave 6033 max 6033 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: 115704.0 ave 115704 max 115704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115704 Ave neighs/atom = 179.10836 Neighbor list builds = 3 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -5371.0386 0 -5371.0386 34082.922 6053.052 71 0 -5371.635 0 -5371.635 -136.12785 6083.54 Loop time of 0.232083 on 1 procs for 6 steps with 646 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 = -5371.03856571506 -5371.63486211161 -5371.63498033005 Force two-norm initial, final = 266.82690 1.4616062 Force max component initial, final = 243.65116 0.87888329 Final line search alpha, max atom move = 0.00029331101 0.00025778614 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22885 | 0.22885 | 0.22885 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048915 | 0.00048915 | 0.00048915 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002745 | | | 1.18 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6467.00 ave 6467 max 6467 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: 115760.0 ave 115760 max 115760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115760 Ave neighs/atom = 179.19505 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5371.635 0 -5371.635 -136.12785 Loop time of 2.215e-06 on 1 procs for 0 steps with 646 atoms 180.6% 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 | | 2.215e-06 | | |100.00 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440.00 ave 6440 max 6440 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: 115424.0 ave 115424 max 115424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115424 Ave neighs/atom = 178.67492 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.076 | 5.076 | 5.076 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 -5371.635 -5371.635 23.907357 67.857412 3.7499675 -136.12785 -136.12785 51.240378 -228.31739 -231.30654 2.1460911 425.78732 Loop time of 2.315e-06 on 1 procs for 0 steps with 646 atoms 259.2% 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 | | 2.315e-06 | | |100.00 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440.00 ave 6440 max 6440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57712.0 ave 57712 max 57712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115424.0 ave 115424 max 115424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115424 Ave neighs/atom = 178.67492 Neighbor list builds = 0 Dangerous builds = 0 646 -5371.63498033005 eV 2.14609111940979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03