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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -30.071870 0.0000000) to (36.826857 30.071870 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6870546 4.3736732 4.6817374 Created 663 atoms using lattice units in orthogonal box = (0.0000000 -30.071870 0.0000000) to (36.826857 30.071870 7.0226061) create_atoms CPU = 0.001 seconds 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6870546 4.3736732 4.6817374 Created 663 atoms using lattice units in orthogonal box = (0.0000000 -30.071870 0.0000000) to (36.826857 30.071870 7.0226061) create_atoms CPU = 0.001 seconds 663 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 = 10 16 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 1317 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_715003088863_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 = 10 16 2 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) = 5.467 | 5.467 | 5.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5123.3205 0 -5123.3205 23934.483 102 0 -5288.8889 0 -5288.8889 -69723.968 Loop time of 1.88601 on 1 procs for 102 steps with 1317 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5123.3205258001 -5288.88365164696 -5288.88890166968 Force two-norm initial, final = 161.89035 0.19957809 Force max component initial, final = 29.962983 0.046050890 Final line search alpha, max atom move = 0.96240548 0.044319629 Iterations, force evaluations = 102 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8636 | 1.8636 | 1.8636 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010598 | 0.010598 | 0.010598 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01182 | | | 0.63 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046.00 ave 6046 max 6046 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: 218894.0 ave 218894 max 218894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218894 Ave neighs/atom = 166.20653 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 = 10 16 2 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -5288.8889 0 -5288.8889 -69723.968 15554.405 264 0 -5325.4337 0 -5325.4337 -8941.2495 14224.118 Loop time of 1.87677 on 1 procs for 162 steps with 1317 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 = -5288.88890166965 -5325.42922751723 -5325.43374091013 Force two-norm initial, final = 967.98166 12.886635 Force max component initial, final = 707.56215 9.2059306 Final line search alpha, max atom move = 0.00052820625 0.0048626301 Iterations, force evaluations = 162 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8016 | 1.8016 | 1.8016 | 0.0 | 95.99 Neigh | 0.013601 | 0.013601 | 0.013601 | 0.0 | 0.72 Comm | 0.0087655 | 0.0087655 | 0.0087655 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05281 | | | 2.81 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158.00 ave 6158 max 6158 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: 217284.0 ave 217284 max 217284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217284 Ave neighs/atom = 164.98405 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 16 2 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) = 5.606 | 5.606 | 5.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5325.4337 0 -5325.4337 -8941.2495 Loop time of 1.806e-06 on 1 procs for 0 steps with 1317 atoms 166.1% 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 | | 1.806e-06 | | |100.00 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6216.00 ave 6216 max 6216 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: 219030.0 ave 219030 max 219030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219030 Ave neighs/atom = 166.30979 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 = 10 16 2 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) = 5.606 | 5.606 | 5.606 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 -5325.4337 -5325.4337 35.27593 60.14374 6.7043461 -8941.2495 -8941.2495 801.68075 -26635.485 -989.94448 2.2211207 6079.8478 Loop time of 1.959e-06 on 1 procs for 0 steps with 1317 atoms 153.1% 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 | | 1.959e-06 | | |100.00 Nlocal: 1317.00 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6216.00 ave 6216 max 6216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109515.0 ave 109515 max 109515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219030.0 ave 219030 max 219030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219030 Ave neighs/atom = 166.30979 Neighbor list builds = 0 Dangerous builds = 0 1317 -5325.43374091013 eV 2.22112067120699 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04