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 = 4.956558 4.956558 4.956558 Created orthogonal box = (0 -64.244334 0) to (37.091484 64.244334 8.5850103) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.9481751 7.648135 8.5850103 Created 672 atoms using lattice units in orthogonal box = (0 -64.244334 0) to (37.091484 64.244334 8.5850103) create_atoms CPU = 0.001 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.9481751 7.648135 8.5850103 Created 676 atoms using lattice units in orthogonal box = (0 -64.244334 0) to (37.091484 64.244334 8.5850103) create_atoms CPU = 0.001 seconds 676 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 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 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1348 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_534638645497_004#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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 5.104 | 5.104 | 5.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2174.0751 0 -2174.0751 26165.818 85 0 -2563.496 0 -2563.496 3739.7644 Loop time of 0.519506 on 1 procs for 85 steps with 1348 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2174.07514656986 -2563.49350571753 -2563.49604417103 Force two-norm initial, final = 306.98516 0.12173261 Force max component initial, final = 51.673228 0.013572168 Final line search alpha, max atom move = 1 0.013572168 Iterations, force evaluations = 85 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49511 | 0.49511 | 0.49511 | 0.0 | 95.30 Neigh | 0.017586 | 0.017586 | 0.017586 | 0.0 | 3.39 Comm | 0.0038241 | 0.0038241 | 0.0038241 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002987 | | | 0.58 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6753 ave 6753 max 6753 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: 189864 ave 189864 max 189864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189864 Ave neighs/atom = 140.84866 Neighbor list builds = 3 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.104 | 5.104 | 5.104 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2563.496 0 -2563.496 3739.7644 40914.745 93 0 -2564.064 0 -2564.064 -3.4103623 41270.697 Loop time of 0.039193 on 1 procs for 8 steps with 1348 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2563.49604417103 -2564.06386194293 -2564.06399132767 Force two-norm initial, final = 179.15998 0.47483836 Force max component initial, final = 151.69172 0.25710025 Final line search alpha, max atom move = 0.00047906179 0.00012316691 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037866 | 0.037866 | 0.037866 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025387 | 0.00025387 | 0.00025387 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001073 | | | 2.74 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 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: 189704 ave 189704 max 189704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189704 Ave neighs/atom = 140.72997 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 5.317 | 5.317 | 5.317 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2564.064 0 -2564.064 -3.4103623 Loop time of 7.01e-07 on 1 procs for 0 steps with 1348 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 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: 189328 ave 189328 max 189328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189328 Ave neighs/atom = 140.45104 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 5.317 | 5.317 | 5.317 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 -2564.064 -2564.064 37.11573 129.34693 8.5966191 -3.4103623 -3.4103623 -9.9874554 -8.6934285 8.4497971 3.212804 1606.7177 Loop time of 4.81e-07 on 1 procs for 0 steps with 1348 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94664 ave 94664 max 94664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189328 ave 189328 max 189328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189328 Ave neighs/atom = 140.45104 Neighbor list builds = 0 Dangerous builds = 0 1348 -2564.06399132767 eV 3.21280400917865 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00