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 = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0.0000000 -62.163120 0.0000000) to (35.889894 62.163120 6.0955954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5215222 5.5787415 6.0955954 Created 1246 atoms using lattice units in orthogonal box = (0.0000000 -62.163120 0.0000000) to (35.889894 62.163120 6.0955954) create_atoms CPU = 0.011 seconds 1246 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5215222 5.5787415 6.0955954 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -62.163120 0.0000000) to (35.889894 62.163120 6.0955954) create_atoms CPU = 0.009 seconds 1250 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 33 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 0 atoms, new total = 2496 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 33 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) = 6.523 | 6.523 | 6.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10730.671 0 -10730.671 42411.374 31 0 -11068.295 0 -11068.295 7843.9048 Loop time of 2.55595 on 1 procs for 31 steps with 2496 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 = -10730.6714353288 -11068.2855614598 -11068.2947019942 Force two-norm initial, final = 603.72685 0.36046049 Force max component initial, final = 143.27111 0.025272646 Final line search alpha, max atom move = 1.0000000 0.025272646 Iterations, force evaluations = 31 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4691 | 2.4691 | 2.4691 | 0.0 | 96.60 Neigh | 0.057492 | 0.057492 | 0.057492 | 0.0 | 2.25 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01423 | | | 0.56 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10770.0 ave 10770 max 10770 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: 436296.0 ave 436296 max 436296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436296 Ave neighs/atom = 174.79808 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 33 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.522 | 6.522 | 6.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -11068.295 0 -11068.295 7843.9048 27198.885 37 0 -11068.951 0 -11068.951 -92.516297 27320.876 Loop time of 0.383019 on 1 procs for 6 steps with 2496 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 = -11068.2947019943 -11068.9500255874 -11068.95062807 Force two-norm initial, final = 281.19435 2.9125781 Force max component initial, final = 262.58649 2.1290617 Final line search alpha, max atom move = 0.00019520286 0.00041559894 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37385 | 0.37385 | 0.37385 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019399 | 0.0019399 | 0.0019399 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007231 | | | 1.89 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10770.0 ave 10770 max 10770 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: 435692.0 ave 435692 max 435692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435692 Ave neighs/atom = 174.55609 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 33 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) = 6.660 | 6.660 | 6.660 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11068.951 0 -11068.951 -92.516297 Loop time of 6.726e-06 on 1 procs for 0 steps with 2496 atoms 178.4% 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 | | 6.726e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10770.0 ave 10770 max 10770 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: 435390.0 ave 435390 max 435390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435390 Ave neighs/atom = 174.43510 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 33 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) = 6.660 | 6.660 | 6.660 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 -11068.951 -11068.951 35.886652 124.96435 6.0922195 -92.516297 -92.516297 -124.84316 -54.855007 -97.850724 2.1670298 902.73585 Loop time of 6.826e-06 on 1 procs for 0 steps with 2496 atoms 293.0% 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 | | 6.826e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10770.0 ave 10770 max 10770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217695.0 ave 217695 max 217695 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435390.0 ave 435390 max 435390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435390 Ave neighs/atom = 174.43510 Neighbor list builds = 0 Dangerous builds = 0 2496 -11068.95062807 eV 2.16702976866558 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04