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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -56.594104 0.0000000) to (34.656669 56.594104 8.8028028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5897854 5.4768488 5.8685352 Created 1483 atoms using lattice units in orthogonal box = (0.0000000 -56.594104 0.0000000) to (34.656669 56.594104 8.8028028) create_atoms CPU = 0.002 seconds 1483 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5897854 5.4768488 5.8685352 Created 1489 atoms using lattice units in orthogonal box = (0.0000000 -56.594104 0.0000000) to (34.656669 56.594104 8.8028028) create_atoms CPU = 0.002 seconds 1489 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2972 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_262519520678_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.467 | 6.467 | 6.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11863.169 0 -11863.169 84109.124 62 0 -12666.429 0 -12666.429 1406.5471 Loop time of 17.1256 on 1 procs for 62 steps with 2972 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11863.1691772808 -12666.4174564943 -12666.4286815334 Force two-norm initial, final = 997.91391 0.40774772 Force max component initial, final = 240.38475 0.063925010 Final line search alpha, max atom move = 1.0000000 0.063925010 Iterations, force evaluations = 62 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.042 | 17.042 | 17.042 | 0.0 | 99.51 Neigh | 0.051926 | 0.051926 | 0.051926 | 0.0 | 0.30 Comm | 0.013301 | 0.013301 | 0.013301 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01841 | | | 0.11 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9153.00 ave 9153 max 9153 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: 395718.0 ave 395718 max 395718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395718 Ave neighs/atom = 133.14872 Neighbor list builds = 2 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.467 | 6.467 | 6.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -12666.429 0 -12666.429 1406.5471 34530.986 66 0 -12666.695 0 -12666.695 -265.53433 34566.286 Loop time of 1.00871 on 1 procs for 4 steps with 2972 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12666.4286815334 -12666.6913163596 -12666.6946888763 Force two-norm initial, final = 133.34833 10.605972 Force max component initial, final = 123.61386 8.6374512 Final line search alpha, max atom move = 7.6525029e-05 0.00066098120 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050815 | 0.00050815 | 0.00050815 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003206 | | | 0.32 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9151.00 ave 9151 max 9151 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: 395664.0 ave 395664 max 395664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395664 Ave neighs/atom = 133.13055 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.605 | 6.605 | 6.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12666.695 0 -12666.695 -265.53433 Loop time of 2.363e-06 on 1 procs for 0 steps with 2972 atoms 169.3% 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 | | 2.363e-06 | | |100.00 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9145.00 ave 9145 max 9145 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: 395690.0 ave 395690 max 395690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395690 Ave neighs/atom = 133.13930 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.605 | 6.605 | 6.605 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 -12666.695 -12666.695 34.772738 112.92254 8.8030508 -265.53433 -265.53433 -166.47281 -399.41345 -230.71673 2.3125335 1026.8064 Loop time of 2.475e-06 on 1 procs for 0 steps with 2972 atoms 282.8% 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 | | 2.475e-06 | | |100.00 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9145.00 ave 9145 max 9145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197845.0 ave 197845 max 197845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395690.0 ave 395690 max 395690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395690 Ave neighs/atom = 133.13930 Neighbor list builds = 0 Dangerous builds = 0 2972 -12666.6946888763 eV 2.31253345983024 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19