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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -35.305111 0.0000000) to (4.9928967 35.305111 4.0766831) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9928967 4.7073482 4.0766831 Created 60 atoms using lattice units in orthogonal box = (0.0000000 -35.305111 0.0000000) to (4.9928967 35.305111 4.0766831) create_atoms CPU = 0.002 seconds 60 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9928967 4.7073482 4.0766831 Created 62 atoms using lattice units in orthogonal box = (0.0000000 -35.305111 0.0000000) to (4.9928967 35.305111 4.0766831) create_atoms CPU = 0.001 seconds 62 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 17 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 122 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_331285495617_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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -358.98207 0 -358.98207 168700.22 280 0 -472.95813 0 -472.95813 37711.482 Loop time of 2.21546 on 1 procs for 280 steps with 122 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 = -358.982073858658 -472.95765896878 -472.958127810303 Force two-norm initial, final = 148.54556 0.096848948 Force max component initial, final = 74.235847 0.015952269 Final line search alpha, max atom move = 1.0000000 0.015952269 Iterations, force evaluations = 280 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1256 | 2.1256 | 2.1256 | 0.0 | 95.94 Neigh | 0.019344 | 0.019344 | 0.019344 | 0.0 | 0.87 Comm | 0.046972 | 0.046972 | 0.046972 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02352 | | | 1.06 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456.00 ave 3456 max 3456 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: 29048.0 ave 29048 max 29048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29048 Ave neighs/atom = 238.09836 Neighbor list builds = 5 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 280 0 -472.95813 0 -472.95813 37711.482 1437.2328 321 0 -474.46319 0 -474.46319 -310.32128 1469.8574 Loop time of 0.181914 on 1 procs for 41 steps with 122 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 = -472.958127810302 -474.462775779087 -474.463194069101 Force two-norm initial, final = 87.621304 0.78178351 Force max component initial, final = 73.217202 0.32679032 Final line search alpha, max atom move = 0.0010599918 0.00034639507 Iterations, force evaluations = 41 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16605 | 0.16605 | 0.16605 | 0.0 | 91.28 Neigh | 0.0036488 | 0.0036488 | 0.0036488 | 0.0 | 2.01 Comm | 0.003293 | 0.003293 | 0.003293 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008921 | | | 4.90 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401.00 ave 3401 max 3401 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: 27156.0 ave 27156 max 27156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27156 Ave neighs/atom = 222.59016 Neighbor list builds = 1 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.579 | 4.579 | 4.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -474.46319 0 -474.46319 -310.32128 Loop time of 6.164e-06 on 1 procs for 0 steps with 122 atoms 178.5% 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 | | 6.164e-06 | | |100.00 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382.00 ave 3382 max 3382 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: 27076.0 ave 27076 max 27076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27076 Ave neighs/atom = 221.93443 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.579 | 4.579 | 4.579 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 -474.46319 -474.46319 5.0830528 69.223194 4.1773316 -310.32128 -310.32128 -362.64056 -310.7636 -257.55968 2.428847 408.17172 Loop time of 6.876e-06 on 1 procs for 0 steps with 122 atoms 261.8% 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 | | 6.876e-06 | | |100.00 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382.00 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13538.0 ave 13538 max 13538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27076.0 ave 27076 max 27076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27076 Ave neighs/atom = 221.93443 Neighbor list builds = 0 Dangerous builds = 0 122 -474.463194069101 eV 2.42884699314058 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02