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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -65.039682 0.0000000) to (45.990000 65.039682 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2455556 6.0221927 5.1100000 Created 1296 atoms using lattice units in orthogonal box = (0.0000000 -65.039682 0.0000000) to (45.990000 65.039682 5.1100000) create_atoms CPU = 0.004 seconds 1296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2455556 6.0221927 5.1100000 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -65.039682 0.0000000) to (45.990000 65.039682 5.1100000) create_atoms CPU = 0.003 seconds 1300 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2596 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_813575892799_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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8708.6581 0 -8708.6581 45386.441 83 0 -9167.9584 0 -9167.9584 6391.611 Loop time of 13.9362 on 1 procs for 83 steps with 2596 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 = -8708.65813550897 -9167.94934476168 -9167.95842052367 Force two-norm initial, final = 459.69560 0.26974130 Force max component initial, final = 90.217275 0.044419196 Final line search alpha, max atom move = 1.0000000 0.044419196 Iterations, force evaluations = 83 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.841 | 13.841 | 13.841 | 0.0 | 99.31 Neigh | 0.042776 | 0.042776 | 0.042776 | 0.0 | 0.31 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02437 | | | 0.17 Nlocal: 2596.00 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11394.0 ave 11394 max 11394 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: 345400.0 ave 345400 max 345400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345400 Ave neighs/atom = 133.05085 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.118 | 6.118 | 6.118 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -9167.9584 0 -9167.9584 6391.611 30569.808 88 0 -9168.3336 0 -9168.3336 -12.044918 30707.092 Loop time of 0.733798 on 1 procs for 5 steps with 2596 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 = -9167.95842052366 -9168.33149868958 -9168.3336264654 Force two-norm initial, final = 224.95719 1.9673108 Force max component initial, final = 184.35398 1.5505400 Final line search alpha, max atom move = 5.5825304e-05 8.6559365e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72878 | 0.72878 | 0.72878 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081172 | 0.00081172 | 0.00081172 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004202 | | | 0.57 Nlocal: 2596.00 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10908.0 ave 10908 max 10908 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: 345504.0 ave 345504 max 345504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345504 Ave neighs/atom = 133.09091 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.256 | 6.256 | 6.256 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9168.3336 0 -9168.3336 -12.044918 Loop time of 3.859e-06 on 1 procs for 0 steps with 2596 atoms 233.2% 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 | | 3.859e-06 | | |100.00 Nlocal: 2596.00 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10875.0 ave 10875 max 10875 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: 345280.0 ave 345280 max 345280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345280 Ave neighs/atom = 133.00462 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.256 | 6.256 | 6.256 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 -9168.3336 -9168.3336 46.002402 130.56089 5.1126382 -12.044918 -12.044918 59.256051 -14.4479 -80.942906 2.3933436 1342.1286 Loop time of 2.404e-06 on 1 procs for 0 steps with 2596 atoms 291.2% 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 | | 2.404e-06 | | |100.00 Nlocal: 2596.00 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10875.0 ave 10875 max 10875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172640.0 ave 172640 max 172640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345280.0 ave 345280 max 345280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345280 Ave neighs/atom = 133.00462 Neighbor list builds = 0 Dangerous builds = 0 2596 -9168.3336264654 eV 2.39334360606094 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15