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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -41.446506 0.0000000) to (50.761395 41.446506 8.4020859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8675311 5.1098432 5.6013906 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -41.446506 0.0000000) to (50.761395 41.446506 8.4020859) create_atoms CPU = 0.003 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8675311 5.1098432 5.6013906 Created 1756 atoms using lattice units in orthogonal box = (0.0000000 -41.446506 0.0000000) to (50.761395 41.446506 8.4020859) create_atoms CPU = 0.003 seconds 1756 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 ghost atom cutoff = 8 binsize = 4, bins = 13 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 3492 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.818 | 7.818 | 7.818 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11294.72 0 -11294.72 198482.38 61 0 -13907.134 0 -13907.134 36804.485 Loop time of 4.16214 on 1 procs for 61 steps with 3492 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11294.7199025605 -13907.1222548821 -13907.1337352936 Force two-norm initial, final = 3131.4836 0.41560022 Force max component initial, final = 365.13161 0.058257302 Final line search alpha, max atom move = 1.0000000 0.058257302 Iterations, force evaluations = 61 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0741 | 4.0741 | 4.0741 | 0.0 | 97.89 Neigh | 0.049149 | 0.049149 | 0.049149 | 0.0 | 1.18 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02225 | | | 0.53 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12051.0 ave 12051 max 12051 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: 707096.0 ave 707096 max 707096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707096 Ave neighs/atom = 202.49026 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.818 | 7.818 | 7.818 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -13907.134 0 -13907.134 36804.485 35354.002 71 0 -13913.035 0 -13913.035 -74.199009 35673.32 Loop time of 0.432683 on 1 procs for 10 steps with 3492 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 = -13907.1337352936 -13913.0351663528 -13913.0352373863 Force two-norm initial, final = 1529.9001 3.5417710 Force max component initial, final = 1301.7937 1.7640461 Final line search alpha, max atom move = 0.00041388154 0.00073010610 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4224 | 0.4224 | 0.4224 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013531 | 0.0013531 | 0.0013531 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008932 | | | 2.06 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12053.0 ave 12053 max 12053 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: 707382.0 ave 707382 max 707382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707382 Ave neighs/atom = 202.57216 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 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.956 | 7.956 | 7.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13913.035 0 -13913.035 -74.199009 Loop time of 2.345e-06 on 1 procs for 0 steps with 3492 atoms 170.6% 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 | | 2.345e-06 | | |100.00 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12056.0 ave 12056 max 12056 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: 698008.0 ave 698008 max 698008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698008 Ave neighs/atom = 199.88774 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 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.956 | 7.956 | 7.956 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 -13913.035 -13913.035 50.769978 83.640344 8.400802 -74.199009 -74.199009 -78.158504 -65.222984 -79.215538 2.2677944 1930.7792 Loop time of 2.869e-06 on 1 procs for 0 steps with 3492 atoms 244.0% 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 | | 2.869e-06 | | |100.00 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12056.0 ave 12056 max 12056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349004.0 ave 349004 max 349004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698008.0 ave 698008 max 698008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698008 Ave neighs/atom = 199.88774 Neighbor list builds = 0 Dangerous builds = 0 3492 -13913.0352373863 eV 2.26779443559948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05