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 = 3.5240105 3.5240105 3.5240105 Created orthogonal box = (0.0000000 -35.937997 0.0000000) to (31.123218 35.937997 6.1037652) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5862186 5.5289226 6.1037652 Created 622 atoms using lattice units in orthogonal box = (0.0000000 -35.937997 0.0000000) to (31.123218 35.937997 6.1037652) create_atoms CPU = 0.001 seconds 622 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5862186 5.5289226 6.1037652 Created 629 atoms using lattice units in orthogonal box = (0.0000000 -35.937997 0.0000000) to (31.123218 35.937997 6.1037652) create_atoms CPU = 0.001 seconds 629 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1251 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_535504325462_003#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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.454 | 5.454 | 5.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5481.194 0 -5481.194 22851.021 100 0 -5632.4161 0 -5632.4161 20511.352 Loop time of 2.05046 on 1 procs for 100 steps with 1251 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5481.19395008028 -5632.41062848309 -5632.41608285537 Force two-norm initial, final = 73.438453 0.25713005 Force max component initial, final = 11.079501 0.084202211 Final line search alpha, max atom move = 0.69734391 0.058717899 Iterations, force evaluations = 100 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9831 | 1.9831 | 1.9831 | 0.0 | 96.72 Neigh | 0.042533 | 0.042533 | 0.042533 | 0.0 | 2.07 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01197 | | | 0.58 Nlocal: 1251.00 ave 1251 max 1251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015.00 ave 7015 max 7015 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: 217656.0 ave 217656 max 217656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217656 Ave neighs/atom = 173.98561 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -5632.4161 0 -5632.4161 20511.352 13654.197 112 0 -5634.1484 0 -5634.1484 -77.823766 13810.489 Loop time of 0.174377 on 1 procs for 12 steps with 1251 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 = -5632.41608285537 -5634.14819648206 -5634.14835397242 Force two-norm initial, final = 347.97569 1.4841293 Force max component initial, final = 308.50996 1.0360089 Final line search alpha, max atom move = 0.00042262729 0.00043784562 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16882 | 0.16882 | 0.16882 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085803 | 0.00085803 | 0.00085803 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0047 | | | 2.70 Nlocal: 1251.00 ave 1251 max 1251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010.00 ave 7010 max 7010 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: 217930.0 ave 217930 max 217930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217930 Ave neighs/atom = 174.20464 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.592 | 5.592 | 5.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5634.1484 0 -5634.1484 -77.823766 Loop time of 2.123e-06 on 1 procs for 0 steps with 1251 atoms 141.3% 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 | | 2.123e-06 | | |100.00 Nlocal: 1251.00 ave 1251 max 1251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004.00 ave 7004 max 7004 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: 217308.0 ave 217308 max 217308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217308 Ave neighs/atom = 173.70743 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.592 | 5.592 | 5.592 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 -5634.1484 -5634.1484 31.167072 72.667397 6.0978035 -77.823766 -77.823766 -120.35837 -82.14133 -30.971596 2.2213734 821.24586 Loop time of 2.967e-06 on 1 procs for 0 steps with 1251 atoms 235.9% 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 | | 2.967e-06 | | |100.00 Nlocal: 1251.00 ave 1251 max 1251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004.00 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108654.0 ave 108654 max 108654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217308.0 ave 217308 max 217308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217308 Ave neighs/atom = 173.70743 Neighbor list builds = 0 Dangerous builds = 0 1251 -5634.14835397242 eV 2.2213733836714 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02