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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -80.861168 0.0000000) to (46.685217 80.861168 6.9853410) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2711486 6.4367099 6.9853410 Created 1607 atoms using lattice units in orthogonal box = (0.0000000 -80.861168 0.0000000) to (46.685217 80.861168 6.9853410) create_atoms CPU = 0.004 seconds 1607 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2711486 6.4367099 6.9853410 Created 1609 atoms using lattice units in orthogonal box = (0.0000000 -80.861168 0.0000000) to (46.685217 80.861168 6.9853410) create_atoms CPU = 0.003 seconds 1609 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 3213 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_140175748626_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 17.35 | 17.35 | 17.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9034.2588 0 -9034.2588 11834.606 133 0 -9356.4021 0 -9356.4021 1047.0116 Loop time of 24.4579 on 1 procs for 133 steps with 3213 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9034.25880412765 -9356.39312286814 -9356.40207603996 Force two-norm initial, final = 293.06820 0.31597994 Force max component initial, final = 66.228405 0.088206738 Final line search alpha, max atom move = 0.81342455 0.071749527 Iterations, force evaluations = 133 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.522 | 23.522 | 23.522 | 0.0 | 96.17 Neigh | 0.77829 | 0.77829 | 0.77829 | 0.0 | 3.18 Comm | 0.096889 | 0.096889 | 0.096889 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06045 | | | 0.25 Nlocal: 3213.00 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26672.0 ave 26672 max 26672 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: 2.15013e+06 ave 2.15013e+06 max 2.15013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2150126 Ave neighs/atom = 669.19577 Neighbor list builds = 7 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.35 | 17.35 | 17.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133 0 -9356.4021 0 -9356.4021 1047.0116 52739.621 135 0 -9356.4436 0 -9356.4436 0.87791974 52813.95 Loop time of 0.507851 on 1 procs for 2 steps with 3213 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 = -9356.40207603996 -9356.44093939858 -9356.44355485568 Force two-norm initial, final = 70.632483 1.2457552 Force max component initial, final = 55.715693 0.90332706 Final line search alpha, max atom move = 6.8313449e-05 6.1709387e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5019 | 0.5019 | 0.5019 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004801 | | | 0.95 Nlocal: 3213.00 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26662.0 ave 26662 max 26662 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: 2.15106e+06 ave 2.15106e+06 max 2.15106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2151060 Ave neighs/atom = 669.48646 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 16.86 | 16.86 | 16.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9356.4436 0 -9356.4436 0.87791974 Loop time of 2.545e-06 on 1 procs for 0 steps with 3213 atoms 157.2% 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 | | 2.545e-06 | | |100.00 Nlocal: 3213.00 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26662.0 ave 26662 max 26662 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: 2.15015e+06 ave 2.15015e+06 max 2.15015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2150150 Ave neighs/atom = 669.20324 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 16.86 | 16.86 | 16.86 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 -9356.4436 -9356.4436 46.715854 161.88374 6.9836285 0.87791974 0.87791974 -27.421527 23.203902 6.8513841 2.5255226 1404.5152 Loop time of 2.464e-06 on 1 procs for 0 steps with 3213 atoms 324.7% 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 | | 2.464e-06 | | |100.00 Nlocal: 3213.00 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26662.0 ave 26662 max 26662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07508e+06 ave 1.07508e+06 max 1.07508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.15015e+06 ave 2.15015e+06 max 2.15015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2150150 Ave neighs/atom = 669.20324 Neighbor list builds = 0 Dangerous builds = 0 3213 -9356.44355485568 eV 2.525522646441 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26