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 = 3.6390299 3.6390299 3.6390299 Created orthogonal box = (0.0000000 -69.618741 0.0000000) to (40.194399 69.618741 6.3029846) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9303211 5.3260239 6.3029846 Created 1463 atoms using lattice units in orthogonal box = (0.0000000 -69.618741 0.0000000) to (40.194399 69.618741 6.3029846) create_atoms CPU = 0.009 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9303211 5.3260239 6.3029846 Created 1465 atoms using lattice units in orthogonal box = (0.0000000 -69.618741 0.0000000) to (40.194399 69.618741 6.3029846) create_atoms CPU = 0.009 seconds 1465 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2928 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_748636486270_005#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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9341.8587 0 -9341.8587 61451.803 74 0 -9992.5166 0 -9992.5166 3404.4723 Loop time of 6.81559 on 1 procs for 74 steps with 2928 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 = -9341.85871718968 -9992.50721880435 -9992.51655611103 Force two-norm initial, final = 1193.5094 0.25945557 Force max component initial, final = 347.34572 0.026325622 Final line search alpha, max atom move = 1.0000000 0.026325622 Iterations, force evaluations = 74 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4488 | 6.4488 | 6.4488 | 0.0 | 94.62 Neigh | 0.28276 | 0.28276 | 0.28276 | 0.0 | 4.15 Comm | 0.04119 | 0.04119 | 0.04119 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04288 | | | 0.63 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13761.0 ave 13761 max 13761 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: 514530.0 ave 514530 max 514530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514530 Ave neighs/atom = 175.72746 Neighbor list builds = 4 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -9992.5166 0 -9992.5166 3404.4723 35275.075 76 0 -9992.6156 0 -9992.6156 1.569044 35359.088 Loop time of 0.293969 on 1 procs for 2 steps with 2928 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 = -9992.51655611099 -9992.61163378715 -9992.61556352404 Force two-norm initial, final = 132.44272 1.7581898 Force max component initial, final = 92.033310 1.3792198 Final line search alpha, max atom move = 7.7167875e-05 0.00010643146 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28755 | 0.28755 | 0.28755 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016176 | 0.0016176 | 0.0016176 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004798 | | | 1.63 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13765.0 ave 13765 max 13765 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: 514534.0 ave 514534 max 514534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514534 Ave neighs/atom = 175.72883 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.40 | 10.40 | 10.40 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9992.6156 0 -9992.6156 1.569044 Loop time of 8.039e-06 on 1 procs for 0 steps with 2928 atoms 186.6% 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 | | 8.039e-06 | | |100.00 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13765.0 ave 13765 max 13765 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: 514338.0 ave 514338 max 514338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514338 Ave neighs/atom = 175.66189 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.40 | 10.40 | 10.40 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 -9992.6156 -9992.6156 40.228437 139.41858 6.3044504 1.569044 1.569044 -62.547565 37.74629 29.508407 2.2840287 1172.6174 Loop time of 6.806e-06 on 1 procs for 0 steps with 2928 atoms 279.2% 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 | | 6.806e-06 | | |100.00 Nlocal: 2928.00 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13765.0 ave 13765 max 13765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257169.0 ave 257169 max 257169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514338.0 ave 514338 max 514338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514338 Ave neighs/atom = 175.66189 Neighbor list builds = 0 Dangerous builds = 0 2928 -9992.61556352404 eV 2.2840287239465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08