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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -61.022100 0.0000000) to (43.149141 61.022100 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8597598 5.6501944 4.7943490 Created 647 atoms using lattice units in orthogonal box = (0.0000000 -61.022100 0.0000000) to (43.149141 61.022100 4.7943490) create_atoms CPU = 0.003 seconds 647 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8597598 5.6501944 4.7943490 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -61.022100 0.0000000) to (43.149141 61.022100 4.7943490) create_atoms CPU = 0.002 seconds 649 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 12 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1296 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 17.77 | 17.77 | 17.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 317430.88 0 317430.88 93408010 495 0 -47651.713 0 -47651.713 -379624.19 Loop time of 27.9521 on 1 procs for 495 steps with 1296 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 = 317430.879670909 -47651.6701494662 -47651.7131214485 Force two-norm initial, final = 1900672.1 3.7387048 Force max component initial, final = 805977.27 1.1625611 Final line search alpha, max atom move = 0.055234584 0.064213580 Iterations, force evaluations = 495 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.944 | 24.944 | 24.944 | 0.0 | 89.24 Neigh | 2.5353 | 2.5353 | 2.5353 | 0.0 | 9.07 Comm | 0.34521 | 0.34521 | 0.34521 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1273 | | | 0.46 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30665.0 ave 30665 max 30665 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: 2.38773e+06 ave 2.38773e+06 max 2.38773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2387734 Ave neighs/atom = 1842.3873 Neighbor list builds = 26 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 495 0 -47651.713 0 -47651.713 -379624.19 25247.532 518 0 -47986.42 0 -47986.42 -544.87412 24745.855 Loop time of 0.947644 on 1 procs for 23 steps with 1296 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 = -47651.7131214485 -47986.3986039422 -47986.4198136508 Force two-norm initial, final = 19416.631 30.992331 Force max component initial, final = 12971.327 11.421789 Final line search alpha, max atom move = 7.3199991e-06 8.3607487e-05 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72144 | 0.72144 | 0.72144 | 0.0 | 76.13 Neigh | 0.19143 | 0.19143 | 0.19143 | 0.0 | 20.20 Comm | 0.0076393 | 0.0076393 | 0.0076393 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02713 | | | 2.86 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 31122.0 ave 31122 max 31122 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: 2.44630e+06 ave 2.4463e+06 max 2.4463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2446298 Ave neighs/atom = 1887.5756 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 17.67 | 17.67 | 17.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -47986.42 0 -47986.42 -544.87412 Loop time of 2.448e-06 on 1 procs for 0 steps with 1296 atoms 204.2% 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 | | 2.448e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 31179.0 ave 31179 max 31179 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: 2.44888e+06 ave 2.44888e+06 max 2.44888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2448880 Ave neighs/atom = 1889.5679 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 17.67 | 17.67 | 17.67 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 -47986.42 -47986.42 42.279581 119.82136 4.884696 -544.87412 -544.87412 -680.57518 -200.60499 -753.44218 2.7151646 10514.546 Loop time of 2.872e-06 on 1 procs for 0 steps with 1296 atoms 278.6% 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 | | 2.872e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 31179.0 ave 31179 max 31179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22444e+06 ave 1.22444e+06 max 1.22444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.44888e+06 ave 2.44888e+06 max 2.44888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2448880 Ave neighs/atom = 1889.5679 Neighbor list builds = 0 Dangerous builds = 0 1296 -47986.4198136508 eV 2.71516459791296 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30