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 = 3.5200010 3.5200010 3.5200010 Created orthogonal box = (0.0000000 -50.275670 0.0000000) to (35.550267 50.275670 4.9780331) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5765125 4.4360886 4.9780331 Created 814 atoms using lattice units in orthogonal box = (0.0000000 -50.275670 0.0000000) to (35.550267 50.275670 4.9780331) create_atoms CPU = 0.002 seconds 814 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5765125 4.4360886 4.9780331 Created 822 atoms using lattice units in orthogonal box = (0.0000000 -50.275670 0.0000000) to (35.550267 50.275670 4.9780331) create_atoms CPU = 0.001 seconds 822 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 27 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1632 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_267721408934_005#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.548 | 5.548 | 5.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6534.2096 0 -6534.2096 103086.28 64 0 -7240.3793 0 -7240.3793 9690.8256 Loop time of 1.84672 on 1 procs for 64 steps with 1632 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 = -6534.2095581009 -7240.37239173244 -7240.37929438431 Force two-norm initial, final = 926.07859 0.32317681 Force max component initial, final = 134.88523 0.028390831 Final line search alpha, max atom move = 1.0000000 0.028390831 Iterations, force evaluations = 64 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8065 | 1.8065 | 1.8065 | 0.0 | 97.82 Neigh | 0.016961 | 0.016961 | 0.016961 | 0.0 | 0.92 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01088 | | | 0.59 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9169.00 ave 9169 max 9169 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: 284194.0 ave 284194 max 284194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284194 Ave neighs/atom = 174.13848 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.559 | 5.559 | 5.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -7240.3793 0 -7240.3793 9690.8256 17794.612 71 0 -7240.8804 0 -7240.8804 326.41108 17886.372 Loop time of 0.131927 on 1 procs for 7 steps with 1632 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 = -7240.37929438432 -7240.87871072509 -7240.88044951472 Force two-norm initial, final = 201.43895 7.7608896 Force max component initial, final = 167.47073 7.3203436 Final line search alpha, max atom move = 0.00014661283 0.0010732563 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12804 | 0.12804 | 0.12804 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066022 | 0.00066022 | 0.00066022 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00323 | | | 2.45 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9776.00 ave 9776 max 9776 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: 284198.0 ave 284198 max 284198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284198 Ave neighs/atom = 174.14093 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.697 | 5.697 | 5.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7240.8804 0 -7240.8804 326.41108 Loop time of 1.743e-06 on 1 procs for 0 steps with 1632 atoms 172.1% 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 | | 1.743e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9776.00 ave 9776 max 9776 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: 283962.0 ave 283962 max 283962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283962 Ave neighs/atom = 173.99632 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.697 | 5.697 | 5.697 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 -7240.8804 -7240.8804 35.514803 101.16606 4.9782652 326.41108 326.41108 160.73356 659.73043 158.76924 2.3619995 955.05476 Loop time of 1.889e-06 on 1 procs for 0 steps with 1632 atoms 264.7% 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 | | 1.889e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9776.00 ave 9776 max 9776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141981.0 ave 141981 max 141981 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283962.0 ave 283962 max 283962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283962 Ave neighs/atom = 173.99632 Neighbor list builds = 0 Dangerous builds = 0 1632 -7181.39043210137 eV 2.3619994894477 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02