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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -46.698077 0.0000000) to (28.596615 46.698077 8.6222040) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1993846 5.3065997 5.7481360 Created 1043 atoms using lattice units in orthogonal box = (0.0000000 -46.698077 0.0000000) to (28.596615 46.698077 8.6222040) create_atoms CPU = 0.002 seconds 1043 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1993846 5.3065997 5.7481360 Created 1067 atoms using lattice units in orthogonal box = (0.0000000 -46.698077 0.0000000) to (28.596615 46.698077 8.6222040) create_atoms CPU = 0.002 seconds 1067 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 7 22 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2110 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_101214310689_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 6.897 | 6.897 | 6.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9221.3161 0 -9221.3161 6987.7867 90 0 -9372.3931 0 -9372.3931 4574.1165 Loop time of 4.28383 on 1 procs for 90 steps with 2110 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9221.31608356293 -9372.38683133669 -9372.39307377508 Force two-norm initial, final = 43.866821 0.23962078 Force max component initial, final = 4.0667701 0.015552265 Final line search alpha, max atom move = 1.0000000 0.015552265 Iterations, force evaluations = 90 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0353 | 4.0353 | 4.0353 | 0.0 | 94.20 Neigh | 0.20936 | 0.20936 | 0.20936 | 0.0 | 4.89 Comm | 0.018321 | 0.018321 | 0.018321 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02085 | | | 0.49 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10091.0 ave 10091 max 10091 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: 522734.0 ave 522734 max 522734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522734 Ave neighs/atom = 247.74123 Neighbor list builds = 6 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.894 | 6.894 | 6.894 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -9372.3931 0 -9372.3931 4574.1165 23028.302 94 0 -9372.5754 0 -9372.5754 -34.044256 23087.452 Loop time of 0.221099 on 1 procs for 4 steps with 2110 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 = -9372.39307377511 -9372.5744024225 -9372.57542659349 Force two-norm initial, final = 133.99339 2.5329989 Force max component initial, final = 121.52990 2.2586072 Final line search alpha, max atom move = 9.0943979e-05 0.00020540673 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21699 | 0.21699 | 0.21699 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058617 | 0.00058617 | 0.00058617 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003526 | | | 1.59 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10034.0 ave 10034 max 10034 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: 523684.0 ave 523684 max 523684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523684 Ave neighs/atom = 248.19147 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.032 | 7.032 | 7.032 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9372.5754 0 -9372.5754 -34.044256 Loop time of 2.578e-06 on 1 procs for 0 steps with 2110 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 | | 2.578e-06 | | |100.00 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10034.0 ave 10034 max 10034 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: 523460.0 ave 523460 max 523460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523460 Ave neighs/atom = 248.08531 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.032 | 7.032 | 7.032 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 -9372.5754 -9372.5754 28.598593 93.688044 8.6168229 -34.044256 -34.044256 -156.74911 -20.258113 74.874458 2.3400598 687.98987 Loop time of 5.637e-06 on 1 procs for 0 steps with 2110 atoms 212.9% 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 | | 5.637e-06 | | |100.00 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10034.0 ave 10034 max 10034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261730.0 ave 261730 max 261730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523460.0 ave 523460 max 523460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523460 Ave neighs/atom = 248.08531 Neighbor list builds = 0 Dangerous builds = 0 2110 -9324.99566476836 eV 2.34005975036413 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05