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 = 4.0500001 4.0500001 4.0500001 Created orthogonal box = (0.0000000 -59.934528 0.0000000) to (48.936337 59.934528 9.9204336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0332470 5.7471465 6.6136224 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -59.934528 0.0000000) to (48.936337 59.934528 9.9204336) create_atoms CPU = 0.003 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0332470 5.7471465 6.6136224 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -59.934528 0.0000000) to (48.936337 59.934528 9.9204336) create_atoms CPU = 0.002 seconds 1758 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 29 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3508 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_751354403791_005#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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.969 | 6.969 | 6.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11603.479 0 -11603.479 4463.8717 90 0 -11755.469 0 -11755.469 4346.5681 Loop time of 3.86648 on 1 procs for 90 steps with 3508 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11603.4792154376 -11755.4587770864 -11755.4686161142 Force two-norm initial, final = 39.898303 0.25443379 Force max component initial, final = 3.0624939 0.031764621 Final line search alpha, max atom move = 1.0000000 0.031764621 Iterations, force evaluations = 90 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7349 | 3.7349 | 3.7349 | 0.0 | 96.60 Neigh | 0.078012 | 0.078012 | 0.078012 | 0.0 | 2.02 Comm | 0.022221 | 0.022221 | 0.022221 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03139 | | | 0.81 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708.0 ave 10708 max 10708 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: 489144.0 ave 489144 max 489144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489144 Ave neighs/atom = 139.43672 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.587 | 6.587 | 6.587 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -11755.469 0 -11755.469 4346.5681 58192.793 99 0 -11756.635 0 -11756.635 25.876074 58509.193 Loop time of 0.304803 on 1 procs for 9 steps with 3508 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 = -11755.4686161142 -11756.6292899914 -11756.6347550976 Force two-norm initial, final = 327.18140 1.8151111 Force max component initial, final = 304.39778 1.3312355 Final line search alpha, max atom move = 8.2615956e-05 0.00010998130 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25987 | 0.25987 | 0.25987 | 0.0 | 85.26 Neigh | 0.036076 | 0.036076 | 0.036076 | 0.0 | 11.84 Comm | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007515 | | | 2.47 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708.0 ave 10708 max 10708 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: 488972.0 ave 488972 max 488972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488972 Ave neighs/atom = 139.38769 Neighbor list builds = 1 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.725 | 6.725 | 6.725 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11756.635 0 -11756.635 25.876074 Loop time of 2.659e-06 on 1 procs for 0 steps with 3508 atoms 150.4% 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 | | 2.659e-06 | | |100.00 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708.0 ave 10708 max 10708 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: 488980.0 ave 488980 max 488980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488980 Ave neighs/atom = 139.38997 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.725 | 6.725 | 6.725 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 -11756.635 -11756.635 48.863272 120.89654 9.9043893 25.876074 25.876074 15.662769 25.570749 36.394704 2.5920269 2329.3146 Loop time of 2.962e-06 on 1 procs for 0 steps with 3508 atoms 270.1% 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 | | 2.962e-06 | | |100.00 Nlocal: 3508.00 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708.0 ave 10708 max 10708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244490.0 ave 244490 max 244490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488980.0 ave 488980 max 488980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488980 Ave neighs/atom = 139.38997 Neighbor list builds = 0 Dangerous builds = 0 3508 -11756.6347549441 eV 2.59202689563138 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04