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 = 3.9218372 3.9218372 3.9218372 Created orthogonal box = (0 -67.928212 0) to (27.731577 67.928212 9.6064999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6555784 5.8871117 6.4043333 Created 1199 atoms using lattice units in orthogonal box = (0 -67.928212 0) to (27.731577 67.928212 9.6064999) create_atoms CPU = 0.001 seconds 1199 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6555784 5.8871117 6.4043333 Created 1207 atoms using lattice units in orthogonal box = (0 -67.928212 0) to (27.731577 67.928212 9.6064999) create_atoms CPU = 0.001 seconds 1207 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 8 37 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 7.413427192386859 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 2400 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_637493005914_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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 8 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 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) = 6.017 | 6.017 | 6.017 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11594.628 0 -11594.628 183480.44 61 0 -14014.676 0 -14014.676 8326.7721 Loop time of 1.2052 on 1 procs for 61 steps with 2400 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 = -11594.6279975226 -14014.6650073315 -14014.6760866616 Force two-norm initial, final = 3052.4529 0.33999218 Force max component initial, final = 397.5728 0.062113336 Final line search alpha, max atom move = 1 0.062113336 Iterations, force evaluations = 61 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.177 | 1.177 | 1.177 | 0.0 | 97.66 Neigh | 0.020319 | 0.020319 | 0.020319 | 0.0 | 1.69 Comm | 0.0037777 | 0.0037777 | 0.0037777 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004109 | | | 0.34 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 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: 314132 ave 314132 max 314132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314132 Ave neighs/atom = 130.88833 Neighbor list builds = 2 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 8 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.017 | 6.017 | 6.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -14014.676 0 -14014.676 8326.7721 36192.612 67 0 -14015.461 0 -14015.461 731.0771 36289.883 Loop time of 0.0869001 on 1 procs for 6 steps with 2400 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 = -14014.6760866616 -14015.4507786975 -14015.4607621009 Force two-norm initial, final = 370.81319 36.526992 Force max component initial, final = 332.65425 34.714608 Final line search alpha, max atom move = 3.0800407e-05 0.001069224 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085564 | 0.085564 | 0.085564 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022217 | 0.00022217 | 0.00022217 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001114 | | | 1.28 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 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: 313170 ave 313170 max 313170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313170 Ave neighs/atom = 130.4875 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 8 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 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) = 6.255 | 6.255 | 6.255 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14015.461 0 -14015.461 731.0771 Loop time of 6.01e-07 on 1 procs for 0 steps with 2400 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: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 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: 312684 ave 312684 max 312684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312684 Ave neighs/atom = 130.285 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 8 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 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) = 6.255 | 6.255 | 6.255 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 -14015.461 -14015.461 27.704532 136.55322 9.5925218 731.0771 731.0771 463.58498 1540.4898 189.15654 2.6218114 1140.3388 Loop time of 5.11e-07 on 1 procs for 0 steps with 2400 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156342 ave 156342 max 156342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312684 ave 312684 max 312684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312684 Ave neighs/atom = 130.285 Neighbor list builds = 0 Dangerous builds = 0 2400 -14015.4607621009 eV 2.62181143425609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01