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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0.0000000 -36.898367 0.0000000) to (45.191086 36.898367 8.6176019) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7515927 5.3670352 5.7450679 Created 1318 atoms using lattice units in orthogonal box = (0.0000000 -36.898367 0.0000000) to (45.191086 36.898367 8.6176019) create_atoms CPU = 0.006 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7515927 5.3670352 5.7450679 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -36.898367 0.0000000) to (45.191086 36.898367 8.6176019) create_atoms CPU = 0.005 seconds 1324 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 11 17 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 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2628 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_222110751402_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 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.351 | 7.351 | 7.351 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8806.344 0 -8806.344 221326.86 64 0 -11467.957 0 -11467.957 1575.2902 Loop time of 8.42012 on 1 procs for 64 steps with 2628 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 = -8806.34395819334 -11467.9464434909 -11467.9567361543 Force two-norm initial, final = 3132.6404 0.29806763 Force max component initial, final = 418.76874 0.031743629 Final line search alpha, max atom move = 1.0000000 0.031743629 Iterations, force evaluations = 64 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.187 | 8.187 | 8.187 | 0.0 | 97.23 Neigh | 0.17568 | 0.17568 | 0.17568 | 0.0 | 2.09 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03068 | | | 0.36 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10848.0 ave 10848 max 10848 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: 647136.0 ave 647136 max 647136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647136 Ave neighs/atom = 246.24658 Neighbor list builds = 2 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.351 | 7.351 | 7.351 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -11467.957 0 -11467.957 1575.2902 28739.31 67 0 -11468.027 0 -11468.027 -5.0595508 28767.5 Loop time of 0.466324 on 1 procs for 3 steps with 2628 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 = -11467.9567361543 -11468.0256022942 -11468.0266968542 Force two-norm initial, final = 77.791154 0.93738847 Force max component initial, final = 77.512973 0.71060440 Final line search alpha, max atom move = 7.5830400e-05 5.3885416e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45993 | 0.45993 | 0.45993 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005023 | | | 1.08 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10818.0 ave 10818 max 10818 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: 647948.0 ave 647948 max 647948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647948 Ave neighs/atom = 246.55556 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.489 | 7.489 | 7.489 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11468.027 0 -11468.027 -5.0595508 Loop time of 6.305e-06 on 1 procs for 0 steps with 2628 atoms 206.2% 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 | | 6.305e-06 | | |100.00 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10818.0 ave 10818 max 10818 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: 647502.0 ave 647502 max 647502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647502 Ave neighs/atom = 246.38584 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.489 | 7.489 | 7.489 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 -11468.027 -11468.027 45.16919 73.933047 8.6143241 -5.0595508 -5.0595508 28.203472 -3.8207913 -39.561333 2.1946371 1338.9304 Loop time of 6.685e-06 on 1 procs for 0 steps with 2628 atoms 329.1% 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 | | 6.685e-06 | | |100.00 Nlocal: 2628.00 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10818.0 ave 10818 max 10818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323751.0 ave 323751 max 323751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 647502.0 ave 647502 max 647502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647502 Ave neighs/atom = 246.38584 Neighbor list builds = 0 Dangerous builds = 0 2628 -11468.0266968542 eV 2.19463705039959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10