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 = 3.5192945 3.5192945 3.5192945 Created orthogonal box = (0.0000000 -41.045193 0.0000000) to (20.520837 41.045193 3.5192945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8284322 4.8284322 3.5192945 Created 273 atoms using lattice units in orthogonal box = (0.0000000 -41.045193 0.0000000) to (20.520837 41.045193 3.5192945) create_atoms CPU = 0.001 seconds 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8284322 4.8284322 3.5192945 Created 273 atoms using lattice units in orthogonal box = (0.0000000 -41.045193 0.0000000) to (20.520837 41.045193 3.5192945) create_atoms CPU = 0.000 seconds 273 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 22 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 539 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_677715648236_000#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2375.0107 0 -2375.0107 10012.757 59 0 -2386.7691 0 -2386.7691 -7632.6108 Loop time of 0.580714 on 1 procs for 59 steps with 539 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 = -2375.0107241248 -2386.76699886724 -2386.76914090096 Force two-norm initial, final = 38.914059 0.16915721 Force max component initial, final = 15.133772 0.017908961 Final line search alpha, max atom move = 1.0000000 0.017908961 Iterations, force evaluations = 59 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57249 | 0.57249 | 0.57249 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049634 | 0.0049634 | 0.0049634 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003259 | | | 0.56 Nlocal: 539.000 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5597.00 ave 5597 max 5597 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: 93566.0 ave 93566 max 93566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93566 Ave neighs/atom = 173.59184 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -2386.7691 0 -2386.7691 -7632.6108 5928.4746 62 0 -2386.8245 0 -2386.8245 -525.83013 5904.4731 Loop time of 0.0278051 on 1 procs for 3 steps with 539 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 = -2386.76914090097 -2386.82223717533 -2386.82448725513 Force two-norm initial, final = 39.619344 3.4842670 Force max component initial, final = 30.583236 3.3751866 Final line search alpha, max atom move = 0.00019056173 0.00064318140 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02666 | 0.02666 | 0.02666 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022212 | 0.00022212 | 0.00022212 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009234 | | | 3.32 Nlocal: 539.000 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5580.00 ave 5580 max 5580 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: 93572.0 ave 93572 max 93572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93572 Ave neighs/atom = 173.60297 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.666 | 4.666 | 4.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2386.8245 0 -2386.8245 -525.83013 Loop time of 1.68e-06 on 1 procs for 0 steps with 539 atoms 178.6% 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 | | 1.68e-06 | | |100.00 Nlocal: 539.000 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586.00 ave 5586 max 5586 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: 93622.0 ave 93622 max 93622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93622 Ave neighs/atom = 173.69573 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.666 | 4.666 | 4.666 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 -2386.8245 -2386.8245 20.495272 82.090385 3.5094187 -525.83013 -525.83013 914.71459 -2720.1792 227.97418 2.1952332 283.17669 Loop time of 1.941e-06 on 1 procs for 0 steps with 539 atoms 206.1% 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 | | 1.941e-06 | | |100.00 Nlocal: 539.000 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586.00 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46811.0 ave 46811 max 46811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93622.0 ave 93622 max 93622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93622 Ave neighs/atom = 173.69573 Neighbor list builds = 0 Dangerous builds = 0 539 -2386.82448725513 eV 2.19523321971508 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00