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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -29.074610 0.0000000) to (25.179350 29.074610 4.9380769) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5193706 4.4730169 4.9380769 Created 311 atoms using lattice units in orthogonal box = (0.0000000 -29.074610 0.0000000) to (25.179350 29.074610 4.9380769) create_atoms CPU = 0.002 seconds 311 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5193706 4.4730169 4.9380769 Created 317 atoms using lattice units in orthogonal box = (0.0000000 -29.074610 0.0000000) to (25.179350 29.074610 4.9380769) create_atoms CPU = 0.001 seconds 317 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 20 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 628 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_549900287421_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1494.0292 0 -1494.0292 372273.19 73 0 -2676.2505 0 -2676.2505 22890.832 Loop time of 2.76321 on 1 procs for 73 steps with 628 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1494.02922950631 -2676.24821359087 -2676.25051302213 Force two-norm initial, final = 3132.9188 0.16268493 Force max component initial, final = 1042.4735 0.032117303 Final line search alpha, max atom move = 1.0000000 0.032117303 Iterations, force evaluations = 73 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.745 | 2.745 | 2.745 | 0.0 | 99.34 Neigh | 0.0077261 | 0.0077261 | 0.0077261 | 0.0 | 0.28 Comm | 0.0052802 | 0.0052802 | 0.0052802 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005223 | | | 0.19 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 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: 41372.0 ave 41372 max 41372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41372 Ave neighs/atom = 65.878981 Neighbor list builds = 2 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -2676.2505 0 -2676.2505 22890.832 7230.1325 82 0 -2677.0327 0 -2677.0327 302.81254 7323.571 Loop time of 0.19855 on 1 procs for 9 steps with 628 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 = -2676.25051302213 -2677.03134638841 -2677.03266885575 Force two-norm initial, final = 184.78466 2.6441180 Force max component initial, final = 140.79736 2.2136429 Final line search alpha, max atom move = 0.00023669635 0.00052396119 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1969 | 0.1969 | 0.1969 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028083 | 0.00028083 | 0.00028083 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001372 | | | 0.69 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3205.00 ave 3205 max 3205 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: 41460.0 ave 41460 max 41460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41460 Ave neighs/atom = 66.019108 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.632 | 4.632 | 4.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2677.0327 0 -2677.0327 302.81254 Loop time of 1.522e-06 on 1 procs for 0 steps with 628 atoms 197.1% 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 | | 1.522e-06 | | |100.00 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3181.00 ave 3181 max 3181 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: 41204.0 ave 41204 max 41204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41204 Ave neighs/atom = 65.611465 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.632 | 4.632 | 4.632 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 -2677.0327 -2677.0327 25.225025 58.627569 4.9521 302.81254 302.81254 146.14616 488.2621 274.02936 2.2759887 852.92491 Loop time of 1.499e-06 on 1 procs for 0 steps with 628 atoms 133.4% 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 | | 1.499e-06 | | |100.00 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3181.00 ave 3181 max 3181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20602.0 ave 20602 max 20602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41204.0 ave 41204 max 41204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41204 Ave neighs/atom = 65.611465 Neighbor list builds = 0 Dangerous builds = 0 628 -2677.03266885575 eV 2.27598871996468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03