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 = 4.0561649 4.0561649 4.0561649 Created orthogonal box = (0 -47.993191 0) to (58.779414 47.993191 9.9355344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7176473 6.1705531 6.6236896 Created 1662 atoms using lattice units in orthogonal box = (0 -47.993191 0) to (58.779414 47.993191 9.9355344) create_atoms CPU = 0.001 seconds 1662 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7176473 6.1705531 6.6236896 Created 1686 atoms using lattice units in orthogonal box = (0 -47.993191 0) to (58.779414 47.993191 9.9355344) create_atoms CPU = 0.001 seconds 1686 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 26 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 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 3318 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_017524376569_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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.465 | 6.465 | 6.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12424.913 0 -12424.913 11994.27 83 0 -12568.255 0 -12568.255 -8669.1452 Loop time of 2.38021 on 1 procs for 83 steps with 3318 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12424.9125012356 -12568.2428798969 -12568.2552137326 Force two-norm initial, final = 138.25204 0.29364591 Force max component initial, final = 14.552112 0.049932967 Final line search alpha, max atom move = 1 0.049932967 Iterations, force evaluations = 83 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3416 | 2.3416 | 2.3416 | 0.0 | 98.38 Neigh | 0.026064 | 0.026064 | 0.026064 | 0.0 | 1.10 Comm | 0.005334 | 0.005334 | 0.005334 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007194 | | | 0.30 Nlocal: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8963 ave 8963 max 8963 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: 364630 ave 364630 max 364630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364630 Ave neighs/atom = 109.89451 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.084 | 6.084 | 6.084 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -12568.255 0 -12568.255 -8669.1452 56056.516 87 0 -12569.075 0 -12569.075 112.24107 55765.786 Loop time of 0.0866653 on 1 procs for 4 steps with 3318 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 = -12568.2552137326 -12569.0747181862 -12569.0751648734 Force two-norm initial, final = 527.00825 7.2628005 Force max component initial, final = 337.09763 5.4319313 Final line search alpha, max atom move = 0.0001723519 0.00093620369 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085486 | 0.085486 | 0.085486 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018177 | 0.00018177 | 0.00018177 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009978 | | | 1.15 Nlocal: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8786 ave 8786 max 8786 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: 369860 ave 369860 max 369860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369860 Ave neighs/atom = 111.47077 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.718 | 6.718 | 6.718 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12569.075 0 -12569.075 112.24107 Loop time of 6.51e-07 on 1 procs for 0 steps with 3318 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8791 ave 8791 max 8791 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: 411318 ave 411318 max 411318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411318 Ave neighs/atom = 123.96564 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.718 | 6.718 | 6.718 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 -12569.075 -12569.075 58.709183 95.68572 9.9269232 112.24107 112.24107 126.55816 54.238451 155.92661 2.6293259 2515.5 Loop time of 5.21e-07 on 1 procs for 0 steps with 3318 atoms 575.8% 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 | | 5.21e-07 | | |100.00 Nlocal: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8791 ave 8791 max 8791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205659 ave 205659 max 205659 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 411318 ave 411318 max 411318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411318 Ave neighs/atom = 123.96564 Neighbor list builds = 0 Dangerous builds = 0 3318 -12569.0751648734 eV 2.62932588058309 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02