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 = 3.6110509 3.6110509 3.6110509 Created orthogonal box = (0.0000000 -61.705665 0.0000000) to (30.852832 61.705665 3.6110509) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6490569 4.6490569 3.6110509 Created 584 atoms using lattice units in orthogonal box = (0.0000000 -61.705665 0.0000000) to (30.852832 61.705665 3.6110509) create_atoms CPU = 0.001 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6490569 4.6490569 3.6110509 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -61.705665 0.0000000) to (30.852832 61.705665 3.6110509) create_atoms CPU = 0.001 seconds 586 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 24 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1170 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_984358344196_004#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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.308 | 6.308 | 6.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4690.6162 0 -4690.6162 33142.672 60 0 -4835.5074 0 -4835.5074 10437.592 Loop time of 2.22693 on 1 procs for 60 steps with 1170 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 = -4690.6161885437 -4835.50261344771 -4835.50741058378 Force two-norm initial, final = 207.57818 0.30977989 Force max component initial, final = 81.368631 0.053809558 Final line search alpha, max atom move = 1.0000000 0.053809558 Iterations, force evaluations = 60 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1964 | 2.1964 | 2.1964 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01122 | | | 0.50 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790.0 ave 14790 max 14790 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: 446504.0 ave 446504 max 446504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446504 Ave neighs/atom = 381.62735 Neighbor list builds = 0 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -4835.5074 0 -4835.5074 10437.592 13749.398 67 0 -4836.0073 0 -4836.0073 -111.67484 13833.113 Loop time of 0.207913 on 1 procs for 7 steps with 1170 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4835.50741058378 -4836.00682269128 -4836.00725703024 Force two-norm initial, final = 175.64424 2.6145029 Force max component initial, final = 149.27619 1.7757074 Final line search alpha, max atom move = 0.00020177941 0.00035830119 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20219 | 0.20219 | 0.20219 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004677 | | | 2.25 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14769.0 ave 14769 max 14769 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: 443856.0 ave 443856 max 443856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443856 Ave neighs/atom = 379.36410 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.447 | 6.447 | 6.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4836.0073 0 -4836.0073 -111.67484 Loop time of 2.586e-06 on 1 procs for 0 steps with 1170 atoms 154.7% 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 | | 2.586e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14769.0 ave 14769 max 14769 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: 443356.0 ave 443356 max 443356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443356 Ave neighs/atom = 378.93675 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.447 | 6.447 | 6.447 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 -4836.0073 -4836.0073 30.799437 124.16433 3.6172647 -111.67484 -111.67484 -201.04144 72.036513 -206.0196 2.2834389 470.45093 Loop time of 2.708e-06 on 1 procs for 0 steps with 1170 atoms 258.5% 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 | | 2.708e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14769.0 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221678.0 ave 221678 max 221678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443356.0 ave 443356 max 443356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443356 Ave neighs/atom = 378.93675 Neighbor list builds = 0 Dangerous builds = 0 1170 -4836.00725703023 eV 2.28343890990308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02