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 = 4.1288715 4.1288715 4.1288715 Created orthogonal box = (0.0000000 -81.747484 0.0000000) to (50.059906 81.747484 10.113628) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7892408 5.8391060 6.7424189 Created 2350 atoms using lattice units in orthogonal box = (0.0000000 -81.747484 0.0000000) to (50.059906 81.747484 10.113628) create_atoms CPU = 0.004 seconds 2350 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7892408 5.8391060 6.7424189 Created 2356 atoms using lattice units in orthogonal box = (0.0000000 -81.747484 0.0000000) to (50.059906 81.747484 10.113628) create_atoms CPU = 0.003 seconds 2356 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 3 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 4706 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_122703700223_003#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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17011.612 0 -17011.612 13051.331 94 0 -17447.818 0 -17447.818 2144.6156 Loop time of 9.69834 on 1 procs for 94 steps with 4706 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17011.6122735356 -17447.8041037841 -17447.8182906555 Force two-norm initial, final = 369.46346 0.30882067 Force max component initial, final = 60.451632 0.076411451 Final line search alpha, max atom move = 1.0000000 0.076411451 Iterations, force evaluations = 94 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4813 | 9.4813 | 9.4813 | 0.0 | 97.76 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 1.57 Comm | 0.02781 | 0.02781 | 0.02781 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03685 | | | 0.38 Nlocal: 4706.00 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15547.0 ave 15547 max 15547 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: 844664.0 ave 844664 max 844664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 844664 Ave neighs/atom = 179.48661 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -17447.818 0 -17447.818 2144.6156 82775.423 99 0 -17448.202 0 -17448.202 -76.569967 82954.219 Loop time of 0.442297 on 1 procs for 5 steps with 4706 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 = -17447.8182906556 -17448.1871078959 -17448.2019611055 Force two-norm initial, final = 225.08962 7.4892989 Force max component initial, final = 204.42825 5.6482351 Final line search alpha, max atom move = 2.3940060e-05 0.00013521909 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43623 | 0.43623 | 0.43623 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008693 | 0.0008693 | 0.0008693 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005198 | | | 1.18 Nlocal: 4706.00 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15550.0 ave 15550 max 15550 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: 841178.0 ave 841178 max 841178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 841178 Ave neighs/atom = 178.74586 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 11.86 | 11.86 | 11.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17448.202 0 -17448.202 -76.569967 Loop time of 2.071e-06 on 1 procs for 0 steps with 4706 atoms 193.1% 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 | | 2.071e-06 | | |100.00 Nlocal: 4706.00 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15571.0 ave 15571 max 15571 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: 835770.0 ave 835770 max 835770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 835770 Ave neighs/atom = 177.59669 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 11.86 | 11.86 | 11.86 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 -17448.202 -17448.202 50.031635 164.22541 10.096095 -76.569967 -76.569967 -109.02832 -89.875845 -30.805739 2.55737 2331.5225 Loop time of 2.322e-06 on 1 procs for 0 steps with 4706 atoms 301.5% 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 | | 2.322e-06 | | |100.00 Nlocal: 4706.00 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15571.0 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417885.0 ave 417885 max 417885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 835770.0 ave 835770 max 835770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 835770 Ave neighs/atom = 177.59669 Neighbor list builds = 0 Dangerous builds = 0 4706 -17448.2019611055 eV 2.55737004737594 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11