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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -53.116477 0.0000000) to (18.779511 53.116477 4.0500934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8040608 4.9410676 4.0500934 Created 344 atoms using lattice units in orthogonal box = (0.0000000 -53.116477 0.0000000) to (18.779511 53.116477 4.0500934) create_atoms CPU = 0.001 seconds 344 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8040608 4.9410676 4.0500934 Created 346 atoms using lattice units in orthogonal box = (0.0000000 -53.116477 0.0000000) to (18.779511 53.116477 4.0500934) create_atoms CPU = 0.001 seconds 346 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 18 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 686 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_147603128437_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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2733.3722 0 -2733.3722 30338.119 374 0 -2860.0016 0 -2860.0016 1679.6121 Loop time of 14.8213 on 1 procs for 374 steps with 686 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 = -2733.37219185441 -2859.9988655203 -2860.00157126694 Force two-norm initial, final = 233.87539 0.22789462 Force max component initial, final = 80.235491 0.030505660 Final line search alpha, max atom move = 1.0000000 0.030505660 Iterations, force evaluations = 374 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.444 | 14.444 | 14.444 | 0.0 | 97.45 Neigh | 0.25777 | 0.25777 | 0.25777 | 0.0 | 1.74 Comm | 0.081754 | 0.081754 | 0.081754 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03797 | | | 0.26 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11777.0 ave 11777 max 11777 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: 407016.0 ave 407016 max 407016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407016 Ave neighs/atom = 593.31778 Neighbor list builds = 13 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.228 | 6.228 | 6.228 Mbytes Step Temp E_pair E_mol TotEng Press Volume 374 0 -2860.0016 0 -2860.0016 1679.6121 8079.948 399 0 -2866.0877 0 -2866.0877 -111.4431 8077.123 Loop time of 0.511577 on 1 procs for 25 steps with 686 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 = -2860.00157126694 -2866.08718878834 -2866.08772026059 Force two-norm initial, final = 406.50500 2.7800361 Force max component initial, final = 339.59736 1.8558093 Final line search alpha, max atom move = 0.00092105706 0.0017093062 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4829 | 0.4829 | 0.4829 | 0.0 | 94.39 Neigh | 0.017117 | 0.017117 | 0.017117 | 0.0 | 3.35 Comm | 0.0024394 | 0.0024394 | 0.0024394 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009123 | | | 1.78 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11848.0 ave 11848 max 11848 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: 413884.0 ave 413884 max 413884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413884 Ave neighs/atom = 603.32945 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 6.366 | 6.366 | 6.366 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2866.0877 0 -2866.0877 -111.4431 Loop time of 1.809e-06 on 1 procs for 0 steps with 686 atoms 165.8% 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 | | 1.809e-06 | | |100.00 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11855.0 ave 11855 max 11855 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: 414152.0 ave 414152 max 414152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414152 Ave neighs/atom = 603.72012 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 6.366 | 6.366 | 6.366 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 -2866.0877 -2866.0877 18.507701 105.22436 4.1475147 -111.4431 -111.4431 170.58633 -364.62297 -140.29266 2.3158071 3717.1214 Loop time of 2.348e-06 on 1 procs for 0 steps with 686 atoms 255.5% 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 | | 2.348e-06 | | |100.00 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11855.0 ave 11855 max 11855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207076.0 ave 207076 max 207076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414152.0 ave 414152 max 414152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414152 Ave neighs/atom = 603.72012 Neighbor list builds = 0 Dangerous builds = 0 686 -2866.08772026059 eV 2.31580709973485 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15