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 = 3.5483741 3.5483741 3.5483741 Created orthogonal box = (0.0000000 -63.870733 0.0000000) to (45.163429 63.870733 5.0181587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1333051 5.9139568 5.0181587 Created 1295 atoms using lattice units in orthogonal box = (0.0000000 -63.870733 0.0000000) to (45.163429 63.870733 5.0181587) create_atoms CPU = 0.010 seconds 1295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1333051 5.9139568 5.0181587 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -63.870733 0.0000000) to (45.163429 63.870733 5.0181587) create_atoms CPU = 0.009 seconds 1299 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 32 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 2584 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8841.2263 0 -8841.2263 123484.74 76 0 -10433.462 0 -10433.462 7969.2613 Loop time of 7.21539 on 1 procs for 76 steps with 2584 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 = -8841.22625633481 -10433.4528635777 -10433.4617846689 Force two-norm initial, final = 2609.8739 0.36283756 Force max component initial, final = 534.29894 0.062216555 Final line search alpha, max atom move = 1.0000000 0.062216555 Iterations, force evaluations = 76 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0711 | 7.0711 | 7.0711 | 0.0 | 98.00 Neigh | 0.06514 | 0.06514 | 0.06514 | 0.0 | 0.90 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03583 | | | 0.50 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14127.0 ave 14127 max 14127 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: 510650.0 ave 510650 max 510650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510650 Ave neighs/atom = 197.61997 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -10433.462 0 -10433.462 7969.2613 28950.975 81 0 -10434.006 0 -10434.006 -2.4082365 29041.448 Loop time of 0.446359 on 1 procs for 5 steps with 2584 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10433.461784669 -10434.0047798431 -10434.005819361 Force two-norm initial, final = 296.25262 1.0214603 Force max component initial, final = 228.16368 0.46955608 Final line search alpha, max atom move = 6.4887442e-05 3.0468293e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43564 | 0.43564 | 0.43564 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024223 | 0.0024223 | 0.0024223 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008299 | | | 1.86 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154.0 ave 14154 max 14154 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: 510560.0 ave 510560 max 510560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510560 Ave neighs/atom = 197.58514 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.33 | 10.33 | 10.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10434.006 0 -10434.006 -2.4082365 Loop time of 6.726e-06 on 1 procs for 0 steps with 2584 atoms 193.3% 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 | | 6.726e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150.0 ave 14150 max 14150 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: 509462.0 ave 509462 max 509462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509462 Ave neighs/atom = 197.16022 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.33 | 10.33 | 10.33 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 -10434.006 -10434.006 45.258797 128.15117 5.007174 -2.4082365 -2.4082365 -25.959461 14.175444 4.5593066 2.3145514 1450.2543 Loop time of 6.816e-06 on 1 procs for 0 steps with 2584 atoms 264.1% 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 | | 6.816e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150.0 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254731.0 ave 254731 max 254731 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509462.0 ave 509462 max 509462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509462 Ave neighs/atom = 197.16022 Neighbor list builds = 0 Dangerous builds = 0 2584 -10434.005819361 eV 2.31455144343356 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09