LAMMPS (30 Jul 2021) 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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -37.970500 0.0000000) to (46.499742 37.970500 8.8671528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9181489 5.5224553 5.9114352 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -37.970500 0.0000000) to (46.499742 37.970500 8.8671528) create_atoms CPU = 0.006 seconds 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9181489 5.5224553 5.9114352 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -37.970500 0.0000000) to (46.499742 37.970500 8.8671528) create_atoms CPU = 0.005 seconds 1323 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 57 atoms, new total = 2589 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_313717476091_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9067.4017 0 -9067.4017 -3896.3607 31 0 -9097.4299 0 -9097.4299 -11001.561 Loop time of 6.06769 on 1 procs for 31 steps with 2589 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 = -9067.40173611113 -9097.42396855218 -9097.42992359518 Force two-norm initial, final = 29.766420 1.2514546 Force max component initial, final = 6.3873536 0.26028524 Final line search alpha, max atom move = 0.026180235 0.0068143286 Iterations, force evaluations = 31 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0409 | 6.0409 | 6.0409 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010688 | 0.010688 | 0.010688 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01614 | | | 0.27 Nlocal: 2589.00 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6476.00 ave 6476 max 6476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197932.0 ave 197932 max 197932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197932 Ave neighs/atom = 76.451139 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -9097.4299 0 -9097.4299 -11001.561 31312.017 36 0 -9098.1012 0 -9098.1012 -1690.2145 31093.923 Loop time of 0.84234 on 1 procs for 5 steps with 2589 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9097.42992359517 -9098.09596880316 -9098.10116906661 Force two-norm initial, final = 282.17909 17.993158 Force max component initial, final = 204.50205 17.903460 Final line search alpha, max atom move = 0.013270632 0.23759024 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8342 | 0.8342 | 0.8342 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006803 | | | 0.81 Nlocal: 2589.00 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6486.00 ave 6486 max 6486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198588.0 ave 198588 max 198588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198588 Ave neighs/atom = 76.704519 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.689 | 5.689 | 5.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9098.1012 0 -9098.1012 -1690.2145 Loop time of 6.806e-06 on 1 procs for 0 steps with 2589 atoms 161.6% 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 | | 6.806e-06 | | |100.00 Nlocal: 2589.00 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6493.00 ave 6493 max 6493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198628.0 ave 198628 max 198628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198628 Ave neighs/atom = 76.719969 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.689 | 5.689 | 5.689 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 -9098.1012 -9098.1012 46.348411 75.941 8.8341416 -1690.2145 -1690.2145 74.525866 -6064.2465 919.07719 2.2693054 2103.7716 Loop time of 7.016e-06 on 1 procs for 0 steps with 2589 atoms 270.8% 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 | | 7.016e-06 | | |100.00 Nlocal: 2589.00 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6493.00 ave 6493 max 6493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99314.0 ave 99314 max 99314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198628.0 ave 198628 max 198628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198628 Ave neighs/atom = 76.719969 Neighbor list builds = 0 Dangerous builds = 0 2589 -9098.10116906661 eV 2.26930544694865 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07