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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -51.482474 0.0000000) to (36.400746 51.482474 5.7198254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7408789 6.9908978 5.7198254 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -51.482474 0.0000000) to (36.400746 51.482474 5.7198254) create_atoms CPU = 0.002 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7408789 6.9908978 5.7198254 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -51.482474 0.0000000) to (36.400746 51.482474 5.7198254) create_atoms CPU = 0.002 seconds 650 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 21 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1280 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_722733117926_000#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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.883 | 5.883 | 5.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4211.5615 0 -4211.5615 -644.51886 55 0 -4231.5755 0 -4231.5755 -6049.2881 Loop time of 1.64605 on 1 procs for 55 steps with 1280 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 = -4211.56145073679 -4231.57152041306 -4231.57554722028 Force two-norm initial, final = 19.328166 0.15383446 Force max component initial, final = 4.3939255 0.028488053 Final line search alpha, max atom move = 1.0000000 0.028488053 Iterations, force evaluations = 55 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6153 | 1.6153 | 1.6153 | 0.0 | 98.13 Neigh | 0.016113 | 0.016113 | 0.016113 | 0.0 | 0.98 Comm | 0.0076177 | 0.0076177 | 0.0076177 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006996 | | | 0.43 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739.00 ave 8739 max 8739 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: 313476.0 ave 313476 max 313476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313476 Ave neighs/atom = 244.90312 Neighbor list builds = 1 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.883 | 5.883 | 5.883 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -4231.5755 0 -4231.5755 -6049.2881 21437.911 59 0 -4231.7625 0 -4231.7625 -1471.5615 21322.143 Loop time of 0.10988 on 1 procs for 4 steps with 1280 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 = -4231.5755472203 -4231.76007860004 -4231.76249619704 Force two-norm initial, final = 96.816009 4.4815364 Force max component initial, final = 76.971138 4.3377388 Final line search alpha, max atom move = 0.00012757329 0.00055337961 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10779 | 0.10779 | 0.10779 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038748 | 0.00038748 | 0.00038748 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001703 | | | 1.55 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8768.00 ave 8768 max 8768 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: 313160.0 ave 313160 max 313160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313160 Ave neighs/atom = 244.65625 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.033 | 6.033 | 6.033 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4231.7625 0 -4231.7625 -1471.5615 Loop time of 2.056e-06 on 1 procs for 0 steps with 1280 atoms 145.9% 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 | | 2.056e-06 | | |100.00 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9968.00 ave 9968 max 9968 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: 313684.0 ave 313684 max 313684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313684 Ave neighs/atom = 245.06563 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.033 | 6.033 | 6.033 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 -4231.7625 -4231.7625 36.333941 102.96495 5.6993973 -1471.5615 -1471.5615 325.34574 -4823.1186 83.088515 2.6773191 591.15376 Loop time of 2.596e-06 on 1 procs for 0 steps with 1280 atoms 192.6% 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 | | 2.596e-06 | | |100.00 Nlocal: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9968.00 ave 9968 max 9968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156842.0 ave 156842 max 156842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313684.0 ave 313684 max 313684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313684 Ave neighs/atom = 245.06563 Neighbor list builds = 0 Dangerous builds = 0 1280 -4231.76249619704 eV 2.67731911663223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02