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 = 3.6584030 3.6584030 3.6584030 Created orthogonal box = (0.0000000 -47.979506 0.0000000) to (33.926634 47.979506 5.1737632) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3119319 6.1369136 5.1737632 Created 688 atoms using lattice units in orthogonal box = (0.0000000 -47.979506 0.0000000) to (33.926634 47.979506 5.1737632) create_atoms CPU = 0.002 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3119319 6.1369136 5.1737632 Created 696 atoms using lattice units in orthogonal box = (0.0000000 -47.979506 0.0000000) to (33.926634 47.979506 5.1737632) create_atoms CPU = 0.002 seconds 696 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 23 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1384 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_577453891941_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.509 | 5.509 | 5.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4736.0416 0 -4736.0416 114911.78 484 0 -5449.1579 0 -5449.1579 -54080.405 Loop time of 16.0686 on 1 procs for 484 steps with 1384 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4736.04158267351 -5449.1525591873 -5449.15793244347 Force two-norm initial, final = 1263.2230 0.24470542 Force max component initial, final = 212.94596 0.019445330 Final line search alpha, max atom move = 1.0000000 0.019445330 Iterations, force evaluations = 484 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.765 | 15.765 | 15.765 | 0.0 | 98.11 Neigh | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.83 Comm | 0.094571 | 0.094571 | 0.094571 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07548 | | | 0.47 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055.00 ave 9055 max 9055 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: 283152.0 ave 283152 max 283152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283152 Ave neighs/atom = 204.58960 Neighbor list builds = 7 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 484 0 -5449.1579 0 -5449.1579 -54080.405 16843.529 511 0 -5463.4856 0 -5463.4856 83.102338 16185.153 Loop time of 0.53693 on 1 procs for 27 steps with 1384 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5449.15793244352 -5463.48403774919 -5463.48555305292 Force two-norm initial, final = 1013.5968 6.5058934 Force max component initial, final = 666.89588 5.4093311 Final line search alpha, max atom move = 0.00071537840 0.0038697186 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.503 | 0.503 | 0.503 | 0.0 | 93.68 Neigh | 0.019569 | 0.019569 | 0.019569 | 0.0 | 3.64 Comm | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01184 | | | 2.21 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357.00 ave 9357 max 9357 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: 293120.0 ave 293120 max 293120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293120 Ave neighs/atom = 211.79191 Neighbor list builds = 1 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.038 | 6.038 | 6.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5463.4856 0 -5463.4856 83.102338 Loop time of 1.969e-06 on 1 procs for 0 steps with 1384 atoms 152.4% 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 | | 1.969e-06 | | |100.00 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410.00 ave 9410 max 9410 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: 298112.0 ave 298112 max 298112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298112 Ave neighs/atom = 215.39884 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.038 | 6.038 | 6.038 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 -5463.4856 -5463.4856 34.0043 94.487955 5.0374009 83.102338 83.102338 -156.07009 -115.98214 521.35925 2.3667002 2412.5185 Loop time of 2.504e-06 on 1 procs for 0 steps with 1384 atoms 239.6% 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 | | 2.504e-06 | | |100.00 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410.00 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149056.0 ave 149056 max 149056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298112.0 ave 298112 max 298112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298112 Ave neighs/atom = 215.39884 Neighbor list builds = 0 Dangerous builds = 0 1384 -5463.48555305292 eV 2.36670024121514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17