LAMMPS (2 Aug 2023 - Update 1) 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 = 4.9493557 4.9493557 4.9493557 Created orthogonal box = (0 -81.024445 0) to (57.292935 81.024445 6.999446) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5511843 7.8605805 6.999446 Created 1072 atoms using lattice units in orthogonal box = (0 -81.024445 0) to (57.292935 81.024445 6.999446) create_atoms CPU = 0.001 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.5511843 7.8605805 6.999446 Created 1080 atoms using lattice units in orthogonal box = (0 -81.024445 0) to (57.292935 81.024445 6.999446) create_atoms CPU = 0.001 seconds 1080 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 12 33 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2144 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.651 | 5.651 | 5.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4198.7321 0 -4198.7321 8017.0943 76 0 -4324.2208 0 -4324.2208 1277.9694 Loop time of 1.05065 on 1 procs for 76 steps with 2144 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 = -4198.73208880664 -4324.21694715604 -4324.22081493211 Force two-norm initial, final = 107.90601 0.098335241 Force max component initial, final = 18.155819 0.007056041 Final line search alpha, max atom move = 1 0.007056041 Iterations, force evaluations = 76 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 97.20 Neigh | 0.017585 | 0.017585 | 0.017585 | 0.0 | 1.67 Comm | 0.0062745 | 0.0062745 | 0.0062745 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005538 | | | 0.53 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9962 ave 9962 max 9962 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: 287904 ave 287904 max 287904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287904 Ave neighs/atom = 134.28358 Neighbor list builds = 2 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 5.645 | 5.645 | 5.645 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4324.2208 0 -4324.2208 1277.9694 64984.651 80 0 -4324.3546 0 -4324.3546 -109.61678 65186.725 Loop time of 0.044754 on 1 procs for 4 steps with 2144 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 = -4324.2208149321 -4324.35175627018 -4324.35462769619 Force two-norm initial, final = 97.670097 9.5332874 Force max component initial, final = 79.65332 8.886854 Final line search alpha, max atom move = 9.437874e-05 0.00083873009 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04348 | 0.04348 | 0.04348 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023875 | 0.00023875 | 0.00023875 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001035 | | | 2.31 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9946 ave 9946 max 9946 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: 287648 ave 287648 max 287648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287648 Ave neighs/atom = 134.16418 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.783 | 5.783 | 5.783 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4324.3546 0 -4324.3546 -109.61678 Loop time of 9.71e-07 on 1 procs for 0 steps with 2144 atoms 206.0% 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 | | 9.71e-07 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 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: 287312 ave 287312 max 287312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287312 Ave neighs/atom = 134.00746 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.783 | 5.783 | 5.783 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 -4324.3546 -4324.3546 57.465355 162.2233 6.9926185 -109.61678 -109.61678 -32.030372 -78.609596 -218.21038 3.3001071 2029.6496 Loop time of 1.002e-06 on 1 procs for 0 steps with 2144 atoms 199.6% 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 | | 1.002e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9932 ave 9932 max 9932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143656 ave 143656 max 143656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287312 ave 287312 max 287312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287312 Ave neighs/atom = 134.00746 Neighbor list builds = 0 Dangerous builds = 0 2144 -4324.3546276962 eV 3.30010707781786 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01