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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -49.551531 0.0000000) to (13.486218 49.551531 8.8288024) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7798079 5.5057256 5.8858683 Created 503 atoms using lattice units in orthogonal box = (0.0000000 -49.551531 0.0000000) to (13.486218 49.551531 8.8288024) create_atoms CPU = 0.001 seconds 503 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7798079 5.5057256 5.8858683 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -49.551531 0.0000000) to (13.486218 49.551531 8.8288024) create_atoms CPU = 0.001 seconds 507 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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1010 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_492310898779_001#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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3952.6049 0 -3952.6049 89000.558 226 0 -4287.2934 0 -4287.2934 4457.2037 Loop time of 16.1615 on 1 procs for 226 steps with 1010 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 = -3952.60490200866 -4287.28964291049 -4287.2934350089 Force two-norm initial, final = 1105.9438 0.18420983 Force max component initial, final = 330.07706 0.032736313 Final line search alpha, max atom move = 1.0000000 0.032736313 Iterations, force evaluations = 226 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 99.35 Neigh | 0.052688 | 0.052688 | 0.052688 | 0.0 | 0.33 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02893 | | | 0.18 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001.00 ave 4001 max 4001 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: 73532.0 ave 73532 max 73532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73532 Ave neighs/atom = 72.803960 Neighbor list builds = 8 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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -4287.2934 0 -4287.2934 4457.2037 11799.92 233 0 -4287.5895 0 -4287.5895 9.0935989 11832.011 Loop time of 0.358646 on 1 procs for 7 steps with 1010 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 = -4287.29343500889 -4287.58950607053 -4287.58953502344 Force two-norm initial, final = 91.720732 0.41470618 Force max component initial, final = 81.734844 0.14452980 Final line search alpha, max atom move = 0.0010402317 0.00015034448 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35597 | 0.35597 | 0.35597 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040333 | 0.00040333 | 0.00040333 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002272 | | | 0.63 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989.00 ave 3989 max 3989 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: 73510.0 ave 73510 max 73510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73510 Ave neighs/atom = 72.782178 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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.680 | 4.680 | 4.680 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4287.5895 0 -4287.5895 9.0935989 Loop time of 2.063e-06 on 1 procs for 0 steps with 1010 atoms 193.9% 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 | | 2.063e-06 | | |100.00 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3981.00 ave 3981 max 3981 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: 73440.0 ave 73440 max 73440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73440 Ave neighs/atom = 72.712871 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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.680 | 4.680 | 4.680 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 -4287.5895 -4287.5895 13.428781 99.237927 8.8785959 9.0935989 9.0935989 6.7655204 19.597461 0.91781557 2.328013 3538.7303 Loop time of 2.279e-06 on 1 procs for 0 steps with 1010 atoms 219.4% 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 | | 2.279e-06 | | |100.00 Nlocal: 1010.00 ave 1010 max 1010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3981.00 ave 3981 max 3981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36720.0 ave 36720 max 36720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73440.0 ave 73440 max 73440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73440 Ave neighs/atom = 72.712871 Neighbor list builds = 0 Dangerous builds = 0 1010 -4287.58953502344 eV 2.32801301554006 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16