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 = 3.5898365 3.5898365 3.5898365 Created orthogonal box = (0.0000000 -43.524454 0.0000000) to (35.537568 43.524454 8.7932676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0767954 5.0334403 5.8621784 Created 1175 atoms using lattice units in orthogonal box = (0.0000000 -43.524454 0.0000000) to (35.537568 43.524454 8.7932676) create_atoms CPU = 0.001 seconds 1175 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0767954 5.0334403 5.8621784 Created 1183 atoms using lattice units in orthogonal box = (0.0000000 -43.524454 0.0000000) to (35.537568 43.524454 8.7932676) create_atoms CPU = 0.001 seconds 1183 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 23 3 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2336 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.412 | 6.412 | 6.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7823.4742 0 -7823.4742 36406.127 70 0 -8175.8389 0 -8175.8389 1414.2266 Loop time of 4.40111 on 1 procs for 70 steps with 2336 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 = -7823.47422822777 -8175.83164258174 -8175.83886621852 Force two-norm initial, final = 431.03127 0.26487204 Force max component initial, final = 66.146018 0.041782838 Final line search alpha, max atom move = 1.0000000 0.041782838 Iterations, force evaluations = 70 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3243 | 4.3243 | 4.3243 | 0.0 | 98.25 Neigh | 0.049627 | 0.049627 | 0.049627 | 0.0 | 1.13 Comm | 0.011578 | 0.011578 | 0.011578 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01564 | | | 0.36 Nlocal: 2336.00 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8439.00 ave 8439 max 8439 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: 383430.0 ave 383430 max 383430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383430 Ave neighs/atom = 164.13955 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.412 | 6.412 | 6.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -8175.8389 0 -8175.8389 1414.2266 27202.031 74 0 -8175.9688 0 -8175.9688 -72.50942 27232.427 Loop time of 0.229571 on 1 procs for 4 steps with 2336 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 = -8175.83886621852 -8175.96799834617 -8175.96878343953 Force two-norm initial, final = 81.961476 3.7827148 Force max component initial, final = 77.783032 3.4667036 Final line search alpha, max atom move = 0.00013033152 0.00045182075 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22619 | 0.22619 | 0.22619 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049111 | 0.00049111 | 0.00049111 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002889 | | | 1.26 Nlocal: 2336.00 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402.00 ave 8402 max 8402 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: 394556.0 ave 394556 max 394556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394556 Ave neighs/atom = 168.90240 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.169 | 6.169 | 6.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8175.9688 0 -8175.9688 -72.50942 Loop time of 2.235e-06 on 1 procs for 0 steps with 2336 atoms 223.7% 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 | | 2.235e-06 | | |100.00 Nlocal: 2336.00 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402.00 ave 8402 max 8402 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: 389230.0 ave 389230 max 389230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389230 Ave neighs/atom = 166.62243 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 6.169 | 6.169 | 6.169 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 -8175.9688 -8175.9688 35.521006 87.317653 8.7800915 -72.50942 -72.50942 -203.86294 -67.418085 53.752761 2.3041821 1362.2416 Loop time of 2.776e-06 on 1 procs for 0 steps with 2336 atoms 252.2% 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 | | 2.776e-06 | | |100.00 Nlocal: 2336.00 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402.00 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194615.0 ave 194615 max 194615 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389230.0 ave 389230 max 389230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389230 Ave neighs/atom = 166.62243 Neighbor list builds = 0 Dangerous builds = 0 2336 -8175.96878343953 eV 2.30418212311198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05