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 = 3.6584036 3.6584036 3.6584036 Created orthogonal box = (0.0000000 -43.900843 0.0000000) to (15.521292 43.900843 5.1737640) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737640 6.0973393 5.1737640 Created 288 atoms using lattice units in orthogonal box = (0.0000000 -43.900843 0.0000000) to (15.521292 43.900843 5.1737640) create_atoms CPU = 0.001 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737640 6.0973393 5.1737640 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -43.900843 0.0000000) to (15.521292 43.900843 5.1737640) create_atoms CPU = 0.001 seconds 292 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 580 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_143977152728_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2015.9693 0 -2015.9693 127565.38 588 0 -2285.066 0 -2285.066 -52897.841 Loop time of 5.10616 on 1 procs for 588 steps with 580 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2015.96929974537 -2285.06393746264 -2285.06600628223 Force two-norm initial, final = 453.93276 0.14714512 Force max component initial, final = 82.104901 0.025983645 Final line search alpha, max atom move = 1.0000000 0.025983645 Iterations, force evaluations = 588 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9625 | 4.9625 | 4.9625 | 0.0 | 97.19 Neigh | 0.061064 | 0.061064 | 0.061064 | 0.0 | 1.20 Comm | 0.047931 | 0.047931 | 0.047931 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03468 | | | 0.68 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419.00 ave 4419 max 4419 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: 78668.0 ave 78668 max 78668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78668 Ave neighs/atom = 135.63448 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 588 0 -2285.066 0 -2285.066 -52897.841 7050.7828 631 0 -2295.5426 0 -2295.5426 59.925575 6773.1671 Loop time of 0.210705 on 1 procs for 43 steps with 580 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 = -2285.06600628223 -2295.54151984908 -2295.54255339883 Force two-norm initial, final = 471.96792 3.1268175 Force max component initial, final = 417.36815 2.0733985 Final line search alpha, max atom move = 0.00068612404 0.0014226086 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19651 | 0.19651 | 0.19651 | 0.0 | 93.26 Neigh | 0.0049826 | 0.0049826 | 0.0049826 | 0.0 | 2.36 Comm | 0.0017279 | 0.0017279 | 0.0017279 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007485 | | | 3.55 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4608.00 ave 4608 max 4608 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: 82904.0 ave 82904 max 82904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82904 Ave neighs/atom = 142.93793 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2295.5426 0 -2295.5426 59.925575 Loop time of 1.557e-06 on 1 procs for 0 steps with 580 atoms 192.7% 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 | | 1.557e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4615.00 ave 4615 max 4615 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: 82976.0 ave 82976 max 82976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82976 Ave neighs/atom = 143.06207 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.668 | 4.668 | 4.668 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 -2295.5426 -2295.5426 15.34893 88.920395 4.9626346 59.925575 59.925575 485.011 -23.345068 -281.88921 2.3044604 1555.4148 Loop time of 2.5e-06 on 1 procs for 0 steps with 580 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4615.00 ave 4615 max 4615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41488.0 ave 41488 max 41488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82976.0 ave 82976 max 82976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82976 Ave neighs/atom = 143.06207 Neighbor list builds = 0 Dangerous builds = 0 580 -2295.54255339883 eV 2.30446036183651 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05