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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -42.480813 0.0000000) to (52.023197 42.480813 9.9204345) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6211342 6.1784382 6.6136230 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -42.480813 0.0000000) to (52.023197 42.480813 9.9204345) create_atoms CPU = 0.002 seconds 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6211342 6.1784382 6.6136230 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -42.480813 0.0000000) to (52.023197 42.480813 9.9204345) create_atoms CPU = 0.002 seconds 1324 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 22 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2602 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.003 | 6.003 | 6.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8650.8556 0 -8650.8556 3791.1568 68 0 -8714.549 0 -8714.549 -2610.307 Loop time of 1.95138 on 1 procs for 68 steps with 2602 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 = -8650.85559879389 -8714.54123970701 -8714.54895163861 Force two-norm initial, final = 40.318160 0.27127671 Force max component initial, final = 6.1753426 0.058872093 Final line search alpha, max atom move = 1.0000000 0.058872093 Iterations, force evaluations = 68 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8634 | 1.8634 | 1.8634 | 0.0 | 95.49 Neigh | 0.065347 | 0.065347 | 0.065347 | 0.0 | 3.35 Comm | 0.0090602 | 0.0090602 | 0.0090602 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01354 | | | 0.69 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7710.00 ave 7710 max 7710 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: 339510.0 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 130.48040 Neighbor list builds = 3 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.003 | 6.003 | 6.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -8714.549 0 -8714.549 -2610.307 43848.076 73 0 -8714.7953 0 -8714.7953 498.64761 43680.339 Loop time of 0.130359 on 1 procs for 5 steps with 2602 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 = -8714.54895163871 -8714.7952184399 -8714.79528994577 Force two-norm initial, final = 143.72343 0.35685465 Force max component initial, final = 129.16419 0.058665679 Final line search alpha, max atom move = 0.00045362980 2.6612500e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12635 | 0.12635 | 0.12635 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052462 | 0.00052462 | 0.00052462 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003486 | | | 2.67 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7705.00 ave 7705 max 7705 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: 339550.0 ave 339550 max 339550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339550 Ave neighs/atom = 130.49577 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.141 | 6.141 | 6.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8714.7953 0 -8714.7953 498.64761 Loop time of 2.213e-06 on 1 procs for 0 steps with 2602 atoms 180.8% 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 | | 2.213e-06 | | |100.00 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711.00 ave 7711 max 7711 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: 339714.0 ave 339714 max 339714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339714 Ave neighs/atom = 130.55880 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.141 | 6.141 | 6.141 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 -8714.7953 -8714.7953 52.019745 84.961625 9.8831407 498.64761 498.64761 0.33769326 1493.665 1.9401634 2.5909933 2603.3489 Loop time of 2.493e-06 on 1 procs for 0 steps with 2602 atoms 200.6% 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 | | 2.493e-06 | | |100.00 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711.00 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169857.0 ave 169857 max 169857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339714.0 ave 339714 max 339714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339714 Ave neighs/atom = 130.55880 Neighbor list builds = 0 Dangerous builds = 0 2602 -8714.79528994577 eV 2.590993308483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02