LAMMPS (23 Jun 2022) 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 = 4.072935 4.072935 4.072935 Created orthogonal box = (0 -70.545304 0) to (28.8 70.545304 9.9766126) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.912 6.1139264 6.6510751 Created 1197 atoms using lattice units in orthogonal box = (0 -70.545304 0) to (28.8 70.545304 9.9766126) create_atoms CPU = 0.001 seconds 1197 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.912 6.1139264 6.6510751 Created 1205 atoms using lattice units in orthogonal box = (0 -70.545304 0) to (28.8 70.545304 9.9766126) create_atoms CPU = 0.001 seconds 1205 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 44 4 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 2397 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_774911580446_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 44 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9180.4051 0 -9180.4051 28631.484 27 0 -9395.5726 0 -9395.5726 3901.1149 Loop time of 0.799228 on 1 procs for 27 steps with 2397 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9180.4050713314 -9395.56341813758 -9395.57256823626 Force two-norm initial, final = 253.78289 0.27119749 Force max component initial, final = 38.2751 0.064045808 Final line search alpha, max atom move = 1 0.064045808 Iterations, force evaluations = 27 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79629 | 0.79629 | 0.79629 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012153 | 0.0012153 | 0.0012153 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001721 | | | 0.22 Nlocal: 2397 ave 2397 max 2397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6441 ave 6441 max 6441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185272 ave 185272 max 185272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185272 Ave neighs/atom = 77.293283 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 44 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -9395.5726 0 -9395.5726 3901.1149 40539.063 33 0 -9395.9088 0 -9395.9088 11.16432 40626.721 Loop time of 0.151742 on 1 procs for 6 steps with 2397 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9395.57256823626 -9395.90838792747 -9395.90884215305 Force two-norm initial, final = 194.69232 0.70491111 Force max component initial, final = 169.72034 0.51091672 Final line search alpha, max atom move = 7.1387881e-05 3.6473262e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15034 | 0.15034 | 0.15034 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00119 | | | 0.78 Nlocal: 2397 ave 2397 max 2397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6433 ave 6433 max 6433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182492 ave 182492 max 182492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182492 Ave neighs/atom = 76.1335 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 44 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.361 | 5.361 | 5.361 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9395.9088 0 -9395.9088 11.16432 Loop time of 6.01e-07 on 1 procs for 0 steps with 2397 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 2397 ave 2397 max 2397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6433 ave 6433 max 6433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182190 ave 182190 max 182190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182190 Ave neighs/atom = 76.007509 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 44 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.361 | 5.361 | 5.361 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 -9395.9088 -9395.9088 28.803747 141.73167 9.9516681 11.16432 11.16432 20.151399 -0.046462865 13.388023 2.6195855 882.37163 Loop time of 4.71e-07 on 1 procs for 0 steps with 2397 atoms 424.6% 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 | | 4.71e-07 | | |100.00 Nlocal: 2397 ave 2397 max 2397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6433 ave 6433 max 6433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91095 ave 91095 max 91095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182190 ave 182190 max 182190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182190 Ave neighs/atom = 76.007509 Neighbor list builds = 0 Dangerous builds = 0 2397 -9395.90884215305 eV 2.61958550478447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01