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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -44.602541 0.0000000) to (36.414818 44.602541 9.0103308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2021169 5.1576915 6.0068872 Created 1183 atoms using lattice units in orthogonal box = (0.0000000 -44.602541 0.0000000) to (36.414818 44.602541 9.0103308) create_atoms CPU = 0.004 seconds 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2021169 5.1576915 6.0068872 Created 1183 atoms using lattice units in orthogonal box = (0.0000000 -44.602541 0.0000000) to (36.414818 44.602541 9.0103308) create_atoms CPU = 0.004 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 29 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2321 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.138 | 5.138 | 5.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9661.2327 0 -9661.2327 4930.119 115 0 -9754.8641 0 -9754.8641 -13831.207 Loop time of 3.05257 on 1 procs for 115 steps with 2321 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9661.23267352569 -9754.85454231311 -9754.86410803399 Force two-norm initial, final = 65.912679 0.43598469 Force max component initial, final = 8.5384108 0.10190795 Final line search alpha, max atom move = 1.0000000 0.10190795 Iterations, force evaluations = 115 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8847 | 2.8847 | 2.8847 | 0.0 | 94.50 Neigh | 0.087964 | 0.087964 | 0.087964 | 0.0 | 2.88 Comm | 0.031573 | 0.031573 | 0.031573 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04838 | | | 1.58 Nlocal: 2321.00 ave 2321 max 2321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119.00 ave 6119 max 6119 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: 179352.0 ave 179352 max 179352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179352 Ave neighs/atom = 77.273589 Neighbor list builds = 3 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.138 | 5.138 | 5.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -9754.8641 0 -9754.8641 -13831.207 29269.04 126 0 -9756.4291 0 -9756.4291 -2316.049 28952.041 Loop time of 0.196223 on 1 procs for 11 steps with 2321 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 = -9754.86410803394 -9756.42848889186 -9756.42908511161 Force two-norm initial, final = 335.71809 7.1992439 Force max component initial, final = 304.99612 5.5304315 Final line search alpha, max atom move = 0.0089554584 0.049527549 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18489 | 0.18489 | 0.18489 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017928 | 0.0017928 | 0.0017928 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009538 | | | 4.86 Nlocal: 2321.00 ave 2321 max 2321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091.00 ave 6091 max 6091 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: 179338.0 ave 179338 max 179338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179338 Ave neighs/atom = 77.267557 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.276 | 5.276 | 5.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9756.4291 0 -9756.4291 -2316.049 Loop time of 6.415e-06 on 1 procs for 0 steps with 2321 atoms 171.5% 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 | | 6.415e-06 | | |100.00 Nlocal: 2321.00 ave 2321 max 2321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 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: 179670.0 ave 179670 max 179670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179670 Ave neighs/atom = 77.410599 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.276 | 5.276 | 5.276 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 -9756.4291 -9756.4291 36.051614 89.205081 9.0025363 -2316.049 -2316.049 246.26639 -7500.1972 305.7837 2.2456238 1957.9307 Loop time of 6.755e-06 on 1 procs for 0 steps with 2321 atoms 296.1% 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 | | 6.755e-06 | | |100.00 Nlocal: 2321.00 ave 2321 max 2321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89835.0 ave 89835 max 89835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179670.0 ave 179670 max 179670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179670 Ave neighs/atom = 77.410599 Neighbor list builds = 0 Dangerous builds = 0 2321 -9756.42885301161 eV 2.24562380559122 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03