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 = 2.8700001 2.8700001 2.8700001 Created orthogonal box = (0.0000000 -36.529137 0.0000000) to (25.830001 36.529137 4.0587930) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7833335 4.9607470 4.0587930 Created 324 atoms using lattice units in orthogonal box = (0.0000000 -36.529137 0.0000000) to (25.830001 36.529137 4.0587930) create_atoms CPU = 0.001 seconds 324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7833335 4.9607470 4.0587930 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.529137 0.0000000) to (25.830001 36.529137 4.0587930) create_atoms CPU = 0.001 seconds 326 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 24 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 646 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2589.0962 0 -2589.0962 34185.716 72 0 -2747.1055 0 -2747.1055 7562.9929 Loop time of 0.30427 on 1 procs for 72 steps with 646 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 = -2589.09620667491 -2747.10293029818 -2747.10553414407 Force two-norm initial, final = 201.01626 0.19519330 Force max component initial, final = 56.612820 0.037512447 Final line search alpha, max atom move = 1.0000000 0.037512447 Iterations, force evaluations = 72 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28352 | 0.28352 | 0.28352 | 0.0 | 93.18 Neigh | 0.012034 | 0.012034 | 0.012034 | 0.0 | 3.95 Comm | 0.0044928 | 0.0044928 | 0.0044928 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004227 | | | 1.39 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3884.00 ave 3884 max 3884 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: 42388.0 ave 42388 max 42388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42388 Ave neighs/atom = 65.616099 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2747.1055 0 -2747.1055 7562.9929 7659.3292 75 0 -2747.2008 0 -2747.2008 141.00899 7693.7122 Loop time of 0.0125997 on 1 procs for 3 steps with 646 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 = -2747.10553414407 -2747.19818875217 -2747.2008278027 Force two-norm initial, final = 64.639446 1.3494458 Force max component initial, final = 44.469809 1.1750395 Final line search alpha, max atom move = 0.00015809954 0.00018577320 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011563 | 0.011563 | 0.011563 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019773 | 0.00019773 | 0.00019773 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008392 | | | 6.66 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360.00 ave 4360 max 4360 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: 42316.0 ave 42316 max 42316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42316 Ave neighs/atom = 65.504644 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.646 | 4.646 | 4.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2747.2008 0 -2747.2008 141.00899 Loop time of 1.96e-06 on 1 procs for 0 steps with 646 atoms 153.1% 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 | | 1.96e-06 | | |100.00 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360.00 ave 4360 max 4360 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: 42176.0 ave 42176 max 42176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42176 Ave neighs/atom = 65.287926 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.646 | 4.646 | 4.646 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 -2747.2008 -2747.2008 25.882132 73.225393 4.0595152 141.00899 141.00899 245.18986 65.635828 112.20127 2.2688569 471.18102 Loop time of 1.823e-06 on 1 procs for 0 steps with 646 atoms 164.6% 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 | | 1.823e-06 | | |100.00 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360.00 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088.0 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42176.0 ave 42176 max 42176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42176 Ave neighs/atom = 65.287926 Neighbor list builds = 0 Dangerous builds = 0 646 -2747.2007632027 eV 2.26885692115887 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00