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 -63.964593 0.0000000) to (31.982297 63.964593 3.3901167) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6715714 4.6715714 3.3901167 Created 356 atoms using lattice units in orthogonal box = (0.0000000 -63.964593 0.0000000) to (31.982297 63.964593 3.3901167) create_atoms CPU = 0.001 seconds 356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6715714 4.6715714 3.3901167 Created 357 atoms using lattice units in orthogonal box = (0.0000000 -63.964593 0.0000000) to (31.982297 63.964593 3.3901167) create_atoms CPU = 0.000 seconds 357 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 = 4 13 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 = 713 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 = 4 13 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) = 13.76 | 13.76 | 13.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 6793.3881 0 6793.3881 15371508 92 0 -25438.105 0 -25438.105 90884.97 Loop time of 2.71576 on 1 procs for 92 steps with 713 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 = 6793.38814020313 -25438.0810496663 -25438.1050736029 Force two-norm initial, final = 173645.94 2.5278554 Force max component initial, final = 69790.574 0.50999860 Final line search alpha, max atom move = 0.10795729 0.055058069 Iterations, force evaluations = 92 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5973 | 2.5973 | 2.5973 | 0.0 | 95.64 Neigh | 0.049591 | 0.049591 | 0.049591 | 0.0 | 1.83 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01688 | | | 0.62 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27406.0 ave 27406 max 27406 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: 1.33157e+06 ave 1.33157e+06 max 1.33157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331574 Ave neighs/atom = 1867.5652 Neighbor list builds = 1 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 = 4 13 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.76 | 13.76 | 13.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -25438.105 0 -25438.105 90884.97 13870.558 628 0 -26315.507 0 -26315.507 -1717.5503 13641.507 Loop time of 11.5466 on 1 procs for 536 steps with 713 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 = -25438.1050736029 -26315.4831728827 -26315.5071315339 Force two-norm initial, final = 6153.3326 79.036286 Force max component initial, final = 4539.0960 51.762568 Final line search alpha, max atom move = 1.5440018e-05 0.00079921496 Iterations, force evaluations = 536 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 90.63 Neigh | 0.39983 | 0.39983 | 0.39983 | 0.0 | 3.46 Comm | 0.14263 | 0.14263 | 0.14263 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5391 | | | 4.67 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30607.0 ave 30607 max 30607 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: 1.34287e+06 ave 1.34287e+06 max 1.34287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1342872 Ave neighs/atom = 1883.4109 Neighbor list builds = 8 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 = 4 14 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) = 13.30 | 13.30 | 13.30 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26315.507 0 -26315.507 -1717.5503 Loop time of 1.966e-06 on 1 procs for 0 steps with 713 atoms 203.5% 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 | | 1.966e-06 | | |100.00 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30472.0 ave 30472 max 30472 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: 1.34141e+06 ave 1.34141e+06 max 1.34141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1341410 Ave neighs/atom = 1881.3604 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 = 4 14 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) = 13.30 | 13.30 | 13.30 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 -26315.507 -26315.507 33.011743 136.76492 3.0214763 -1717.5503 -1717.5503 -530.15873 -6499.3344 1876.8424 2.8721761 2986.6262 Loop time of 2.225e-06 on 1 procs for 0 steps with 713 atoms 269.7% 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 | | 2.225e-06 | | |100.00 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30472.0 ave 30472 max 30472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 670705.0 ave 670705 max 670705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.34141e+06 ave 1.34141e+06 max 1.34141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1341410 Ave neighs/atom = 1881.3604 Neighbor list builds = 0 Dangerous builds = 0 713 -26315.5071315336 eV 2.87217609513126 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14