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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -56.697522 0.0000000) to (34.720000 56.697522 7.0144992) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0152381 4.0498230 4.6763328 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -56.697522 0.0000000) to (34.720000 56.697522 7.0144992) create_atoms CPU = 0.002 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0152381 4.0498230 4.6763328 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -56.697522 0.0000000) to (34.720000 56.697522 7.0144992) create_atoms CPU = 0.002 seconds 1182 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2340 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_150993986463_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.230 | 5.230 | 5.230 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9662.1741 0 -9662.1741 27730.135 57 0 -9999.92 0 -9999.92 -2139.0144 Loop time of 6.27861 on 1 procs for 57 steps with 2340 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9662.17406647104 -9999.91167140606 -9999.91999842647 Force two-norm initial, final = 436.51741 0.25479053 Force max component initial, final = 84.842399 0.012445601 Final line search alpha, max atom move = 1.0000000 0.012445601 Iterations, force evaluations = 57 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2419 | 6.2419 | 6.2419 | 0.0 | 99.42 Neigh | 0.014932 | 0.014932 | 0.014932 | 0.0 | 0.24 Comm | 0.0087159 | 0.0087159 | 0.0087159 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01307 | | | 0.21 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400.00 ave 7400 max 7400 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: 150420.0 ave 150420 max 150420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150420 Ave neighs/atom = 64.282051 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -9999.92 0 -9999.92 -2139.0144 27616.616 60 0 -10000.034 0 -10000.034 330.52923 27576.599 Loop time of 0.275671 on 1 procs for 3 steps with 2340 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 = -9999.91999842647 -10000.0294907501 -10000.0337983833 Force two-norm initial, final = 96.282945 12.682337 Force max component initial, final = 74.234254 11.868792 Final line search alpha, max atom move = 6.0673660e-05 0.00072012307 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27376 | 0.27376 | 0.27376 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027738 | 0.00027738 | 0.00027738 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001629 | | | 0.59 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6943.00 ave 6943 max 6943 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: 150180.0 ave 150180 max 150180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150180 Ave neighs/atom = 64.179487 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.364 | 5.364 | 5.364 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10000.034 0 -10000.034 330.52923 Loop time of 2.201e-06 on 1 procs for 0 steps with 2340 atoms 136.3% 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 | | 2.201e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952.00 ave 6952 max 6952 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: 150120.0 ave 150120 max 150120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150120 Ave neighs/atom = 64.153846 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.364 | 5.364 | 5.364 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 -10000.034 -10000.034 34.674494 113.55303 7.0037697 330.52923 330.52923 46.616348 690.52725 254.44409 2.3434007 1432.1617 Loop time of 2.131e-06 on 1 procs for 0 steps with 2340 atoms 234.6% 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 | | 2.131e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952.00 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75060.0 ave 75060 max 75060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150120.0 ave 150120 max 150120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150120 Ave neighs/atom = 64.153846 Neighbor list builds = 0 Dangerous builds = 0 2340 -10000.0337983833 eV 2.34340070876358 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07