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 = 2.8552583 2.8552583 2.8552583 Created orthogonal box = (0.0000000 -34.618167 0.0000000) to (28.265615 34.618167 6.9939259) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0379450 4.0034615 4.6626173 Created 588 atoms using lattice units in orthogonal box = (0.0000000 -34.618167 0.0000000) to (28.265615 34.618167 6.9939259) create_atoms CPU = 0.003 seconds 588 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0379450 4.0034615 4.6626173 Created 590 atoms using lattice units in orthogonal box = (0.0000000 -34.618167 0.0000000) to (28.265615 34.618167 6.9939259) create_atoms CPU = 0.002 seconds 590 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 = 8 18 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1166 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_942420706858_005#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 = 8 18 2 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) = 5.448 | 5.448 | 5.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3401.5522 0 -3401.5522 211907.8 177 0 -4786.4374 0 -4786.4374 -2773.0052 Loop time of 7.02283 on 1 procs for 177 steps with 1166 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3401.5522091398 -4786.43315517835 -4786.43740764537 Force two-norm initial, final = 2568.4413 0.21498132 Force max component initial, final = 814.50619 0.035900570 Final line search alpha, max atom move = 1.0000000 0.035900570 Iterations, force evaluations = 177 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8399 | 6.8399 | 6.8399 | 0.0 | 97.40 Neigh | 0.080896 | 0.080896 | 0.080896 | 0.0 | 1.15 Comm | 0.054305 | 0.054305 | 0.054305 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04768 | | | 0.68 Nlocal: 1166.00 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 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: 196660.0 ave 196660 max 196660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196660 Ave neighs/atom = 168.66209 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 18 2 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 : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177 0 -4786.4374 0 -4786.4374 -2773.0052 13687.166 181 0 -4786.5516 0 -4786.5516 127.04078 13664.353 Loop time of 0.124112 on 1 procs for 4 steps with 1166 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 = -4786.43740764537 -4786.5506737384 -4786.55155214363 Force two-norm initial, final = 64.023097 1.9210253 Force max component initial, final = 44.528980 1.3000724 Final line search alpha, max atom move = 0.00026430644 0.00034361750 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12055 | 0.12055 | 0.12055 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077416 | 0.00077416 | 0.00077416 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002787 | | | 2.25 Nlocal: 1166.00 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929.00 ave 5929 max 5929 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: 196276.0 ave 196276 max 196276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196276 Ave neighs/atom = 168.33276 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 = 8 18 2 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) = 5.202 | 5.202 | 5.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4786.5516 0 -4786.5516 127.04078 Loop time of 6.495e-06 on 1 procs for 0 steps with 1166 atoms 169.4% 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 | | 6.495e-06 | | |100.00 Nlocal: 1166.00 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913.00 ave 5913 max 5913 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: 196288.0 ave 196288 max 196288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196288 Ave neighs/atom = 168.34305 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 = 8 18 2 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) = 5.202 | 5.202 | 5.202 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 -4786.5516 -4786.5516 28.194329 69.415569 6.9818485 127.04078 127.04078 106.38605 152.83107 121.90522 2.2041412 858.39544 Loop time of 6.445e-06 on 1 procs for 0 steps with 1166 atoms 263.8% 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 | | 6.445e-06 | | |100.00 Nlocal: 1166.00 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913.00 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98144.0 ave 98144 max 98144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196288.0 ave 196288 max 196288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196288 Ave neighs/atom = 168.34305 Neighbor list builds = 0 Dangerous builds = 0 1166 -4786.55155214363 eV 2.20414123689367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07