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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -57.415920 0.0000000) to (33.149097 57.415920 4.9599800) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4528638 4.5704215 4.9599800 Created 803 atoms using lattice units in orthogonal box = (0.0000000 -57.415920 0.0000000) to (33.149097 57.415920 4.9599800) create_atoms CPU = 0.002 seconds 803 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4528638 4.5704215 4.9599800 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.415920 0.0000000) to (33.149097 57.415920 4.9599800) create_atoms CPU = 0.002 seconds 806 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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 5 atoms, new total = 1604 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_924736622203_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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) = 5.123 | 5.123 | 5.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6479.8633 0 -6479.8633 44336.994 101 0 -6858.5675 0 -6858.5675 577.91629 Loop time of 27.125 on 1 procs for 101 steps with 1604 atoms 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6479.86328618934 -6858.56096451437 -6858.56747172679 Force two-norm initial, final = 614.64271 0.27802100 Force max component initial, final = 188.65527 0.063536714 Final line search alpha, max atom move = 0.79050401 0.050226027 Iterations, force evaluations = 101 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.048 | 27.048 | 27.048 | 0.0 | 99.72 Neigh | 0.034993 | 0.034993 | 0.034993 | 0.0 | 0.13 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01971 | | | 0.07 Nlocal: 1604.00 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124.00 ave 7124 max 7124 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: 176100.0 ave 176100 max 176100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176100 Ave neighs/atom = 109.78803 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.124 | 5.124 | 5.124 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -6858.5675 0 -6858.5675 577.91629 18880.52 103 0 -6858.5888 0 -6858.5888 16.031781 18886.587 Loop time of 0.706073 on 1 procs for 2 steps with 1604 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 = -6858.5674717268 -6858.5870932889 -6858.58879114363 Force two-norm initial, final = 34.485204 1.9207103 Force max component initial, final = 28.640767 1.6990097 Final line search alpha, max atom move = 7.3519904e-05 0.00012491103 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70414 | 0.70414 | 0.70414 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031429 | 0.00031429 | 0.00031429 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001618 | | | 0.23 Nlocal: 1604.00 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123.00 ave 7123 max 7123 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: 176108.0 ave 176108 max 176108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176108 Ave neighs/atom = 109.79302 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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) = 5.262 | 5.262 | 5.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6858.5888 0 -6858.5888 16.031781 Loop time of 2.507e-06 on 1 procs for 0 steps with 1604 atoms 199.4% 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 | | 2.507e-06 | | |100.00 Nlocal: 1604.00 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123.00 ave 7123 max 7123 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: 176104.0 ave 176104 max 176104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176104 Ave neighs/atom = 109.79052 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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) = 5.262 | 5.262 | 5.262 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 -6858.5888 -6858.5888 33.156702 114.73634 4.9645648 16.031781 16.031781 144.16251 -30.788379 -65.278787 2.2859973 739.02927 Loop time of 2.741e-06 on 1 procs for 0 steps with 1604 atoms 218.9% 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 | | 2.741e-06 | | |100.00 Nlocal: 1604.00 ave 1604 max 1604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123.00 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88052.0 ave 88052 max 88052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176104.0 ave 176104 max 176104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176104 Ave neighs/atom = 109.79052 Neighbor list builds = 0 Dangerous builds = 0 1604 -6858.58879114363 eV 2.28599734454071 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28