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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -42.881961 0.0000000) to (10.720490 42.881961 3.3901167) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2881961 4.2881961 3.3901167 Created 80 atoms using lattice units in orthogonal box = (0.0000000 -42.881961 0.0000000) to (10.720490 42.881961 3.3901167) create_atoms CPU = 0.000 seconds 80 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2881961 4.2881961 3.3901167 Created 82 atoms using lattice units in orthogonal box = (0.0000000 -42.881961 0.0000000) to (10.720490 42.881961 3.3901167) create_atoms CPU = 0.000 seconds 82 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 9 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 160 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_959249795837_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4917.707 0 -4917.707 1818345.3 83 0 -5690.8348 0 -5690.8348 102824.06 Loop time of 0.65124 on 1 procs for 83 steps with 160 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 = -4917.70697517836 -5690.82945616416 -5690.83483452407 Force two-norm initial, final = 3040.5335 1.1330675 Force max component initial, final = 1126.6215 0.24979763 Final line search alpha, max atom move = 0.19565808 0.048874927 Iterations, force evaluations = 83 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61281 | 0.61281 | 0.61281 | 0.0 | 94.10 Neigh | 0.012628 | 0.012628 | 0.012628 | 0.0 | 1.94 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00567 | | | 0.87 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14608.0 ave 14608 max 14608 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: 298180.0 ave 298180 max 298180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298180 Ave neighs/atom = 1863.6250 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.796 | 5.796 | 5.796 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -5690.8348 0 -5690.8348 102824.06 3116.9793 470 0 -5930.5315 0 -5930.5315 -6709.6705 3052.665 Loop time of 2.04083 on 1 procs for 387 steps with 160 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 = -5690.83483452404 -5930.52817524615 -5930.53152994896 Force two-norm initial, final = 1569.9705 23.698585 Force max component initial, final = 1077.5451 15.808507 Final line search alpha, max atom move = 8.0384561e-05 0.0012707599 Iterations, force evaluations = 387 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7084 | 1.7084 | 1.7084 | 0.0 | 83.71 Neigh | 0.076557 | 0.076557 | 0.076557 | 0.0 | 3.75 Comm | 0.055676 | 0.055676 | 0.055676 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2002 | | | 9.81 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16250.0 ave 16250 max 16250 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: 301228.0 ave 301228 max 301228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301228 Ave neighs/atom = 1882.6750 Neighbor list builds = 6 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.076 | 9.076 | 9.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5930.5315 0 -5930.5315 -6709.6705 Loop time of 1.875e-06 on 1 procs for 0 steps with 160 atoms 160.0% 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 | | 1.875e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16265.0 ave 16265 max 16265 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: 302420.0 ave 302420 max 302420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302420 Ave neighs/atom = 1890.1250 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 2 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.076 | 9.076 | 9.076 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 -5930.5315 -5930.5315 11.049948 92.184943 2.9968081 -6709.6705 -6709.6705 -8551.9989 -5679.9959 -5897.0168 2.8951274 1000.0147 Loop time of 2.489e-06 on 1 procs for 0 steps with 160 atoms 200.9% 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 | | 2.489e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16265.0 ave 16265 max 16265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151210.0 ave 151210 max 151210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302420.0 ave 302420 max 302420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302420 Ave neighs/atom = 1890.1250 Neighbor list builds = 0 Dangerous builds = 0 160 -5930.53152994896 eV 2.89512743091073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02