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 = 2.8688302 2.8688302 2.8688302 Created orthogonal box = (0.0000000 -37.184290 0.0000000) to (21.468360 37.184290 4.9689597) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6003628 4.4267012 4.9689597 Created 336 atoms using lattice units in orthogonal box = (0.0000000 -37.184290 0.0000000) to (21.468360 37.184290 4.9689597) create_atoms CPU = 0.001 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6003628 4.4267012 4.9689597 Created 338 atoms using lattice units in orthogonal box = (0.0000000 -37.184290 0.0000000) to (21.468360 37.184290 4.9689597) create_atoms CPU = 0.001 seconds 338 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 674 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_984358344196_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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.396 | 5.396 | 5.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2608.8904 0 -2608.8904 57043.668 461 0 -2778.2104 0 -2778.2104 9957.0741 Loop time of 9.24466 on 1 procs for 461 steps with 674 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 = -2608.89039838084 -2778.20758693601 -2778.21035290794 Force two-norm initial, final = 206.37709 0.23670132 Force max component initial, final = 45.258866 0.043240623 Final line search alpha, max atom move = 1.0000000 0.043240623 Iterations, force evaluations = 461 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0014 | 9.0014 | 9.0014 | 0.0 | 97.37 Neigh | 0.1553 | 0.1553 | 0.1553 | 0.0 | 1.68 Comm | 0.056734 | 0.056734 | 0.056734 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0312 | | | 0.34 Nlocal: 674.000 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7792.00 ave 7792 max 7792 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: 261840.0 ave 261840 max 261840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261840 Ave neighs/atom = 388.48665 Neighbor list builds = 12 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.393 | 5.393 | 5.393 Mbytes Step Temp E_pair E_mol TotEng Press Volume 461 0 -2778.2104 0 -2778.2104 9957.0741 7933.299 487 0 -2783.9519 0 -2783.9519 246.84018 7968.884 Loop time of 0.316636 on 1 procs for 26 steps with 674 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 = -2778.21035290794 -2783.95018293166 -2783.95186961646 Force two-norm initial, final = 387.02945 4.0546831 Force max component initial, final = 278.55977 2.3054682 Final line search alpha, max atom move = 0.00029871881 0.00068868670 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29561 | 0.29561 | 0.29561 | 0.0 | 93.36 Neigh | 0.012251 | 0.012251 | 0.012251 | 0.0 | 3.87 Comm | 0.0017367 | 0.0017367 | 0.0017367 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007034 | | | 2.22 Nlocal: 674.000 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814.00 ave 7814 max 7814 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: 261576.0 ave 261576 max 261576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261576 Ave neighs/atom = 388.09496 Neighbor list builds = 1 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2783.9519 0 -2783.9519 246.84018 Loop time of 1.84e-06 on 1 procs for 0 steps with 674 atoms 163.0% 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 | | 1.84e-06 | | |100.00 Nlocal: 674.000 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7844.00 ave 7844 max 7844 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: 261980.0 ave 261980 max 261980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261980 Ave neighs/atom = 388.69436 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.532 | 5.532 | 5.532 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 -2783.9519 -2783.9519 21.640407 72.735671 5.0627285 246.84018 246.84018 265.24664 3.0030425 472.27086 2.2370972 2954.1512 Loop time of 1.952e-06 on 1 procs for 0 steps with 674 atoms 204.9% 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 | | 1.952e-06 | | |100.00 Nlocal: 674.000 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7844.00 ave 7844 max 7844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130990.0 ave 130990 max 130990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261980.0 ave 261980 max 261980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261980 Ave neighs/atom = 388.69436 Neighbor list builds = 0 Dangerous builds = 0 674 -2783.95186961646 eV 2.23709721240349 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09