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 = 4.0499999 4.0499999 4.0499999 Created orthogonal box = (0.0000000 -59.934525 0.0000000) to (48.936335 59.934525 9.9204331) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0332467 5.7471462 6.6136221 Created 1752 atoms using lattice units in orthogonal box = (0.0000000 -59.934525 0.0000000) to (48.936335 59.934525 9.9204331) create_atoms CPU = 0.003 seconds 1752 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0332467 5.7471462 6.6136221 Created 1760 atoms using lattice units in orthogonal box = (0.0000000 -59.934525 0.0000000) to (48.936335 59.934525 9.9204331) create_atoms CPU = 0.002 seconds 1760 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 12 28 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 3496 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_101214310689_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.432 | 7.432 | 7.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11583.325 0 -11583.325 3567.473 89 0 -11716.923 0 -11716.923 2091.8756 Loop time of 4.8896 on 1 procs for 89 steps with 3496 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 = -11583.3249213843 -11716.9130530121 -11716.9232159908 Force two-norm initial, final = 64.289004 0.23281640 Force max component initial, final = 7.6132101 0.018367283 Final line search alpha, max atom move = 1.0000000 0.018367283 Iterations, force evaluations = 89 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7645 | 4.7645 | 4.7645 | 0.0 | 97.44 Neigh | 0.073913 | 0.073913 | 0.073913 | 0.0 | 1.51 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02943 | | | 0.60 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11807.0 ave 11807 max 11807 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: 607536.0 ave 607536 max 607536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607536 Ave neighs/atom = 173.78032 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.429 | 7.429 | 7.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -11716.923 0 -11716.923 2091.8756 58192.784 96 0 -11717.444 0 -11717.444 1.2543136 58346.119 Loop time of 0.316759 on 1 procs for 7 steps with 3496 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 = -11716.9232159909 -11717.4438693996 -11717.4439257085 Force two-norm initial, final = 188.85570 0.48917530 Force max component initial, final = 186.01270 0.30253936 Final line search alpha, max atom move = 0.00043861824 0.00013269928 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30912 | 0.30912 | 0.30912 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099837 | 0.00099837 | 0.00099837 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006642 | | | 2.10 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11517.0 ave 11517 max 11517 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: 607952.0 ave 607952 max 607952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607952 Ave neighs/atom = 173.89931 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.567 | 7.567 | 7.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11717.444 0 -11717.444 1.2543136 Loop time of 2.219e-06 on 1 procs for 0 steps with 3496 atoms 180.3% 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 | | 2.219e-06 | | |100.00 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11560.0 ave 11560 max 11560 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: 607648.0 ave 607648 max 607648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607648 Ave neighs/atom = 173.81236 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.567 | 7.567 | 7.567 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 -11717.444 -11717.444 48.828528 120.58566 9.9092928 1.2543136 1.2543136 -4.392512 -0.14290773 8.2983605 2.5215805 2201.2691 Loop time of 2.623e-06 on 1 procs for 0 steps with 3496 atoms 305.0% 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 | | 2.623e-06 | | |100.00 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11560.0 ave 11560 max 11560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303824.0 ave 303824 max 303824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607648.0 ave 607648 max 607648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607648 Ave neighs/atom = 173.81236 Neighbor list builds = 0 Dangerous builds = 0 3496 -11682.941896349 eV 2.52158054824767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05