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 = 3.5878697 3.5878697 3.5878697 Created orthogonal box = (0.0000000 -54.175645 0.0000000) to (38.307966 54.175645 5.0740140) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0486262 6.1779244 5.0740140 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -54.175645 0.0000000) to (38.307966 54.175645 5.0740140) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0486262 6.1779244 5.0740140 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -54.175645 0.0000000) to (38.307966 54.175645 5.0740140) create_atoms CPU = 0.002 seconds 916 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 10 27 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 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1824 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_987541074959_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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 5.994 | 5.994 | 5.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6177.7087 0 -6177.7087 33568.342 86 0 -6410.5986 0 -6410.5986 3254.5651 Loop time of 6.48606 on 1 procs for 86 steps with 1824 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6177.70869479045 -6410.59275753018 -6410.59855292284 Force two-norm initial, final = 338.20548 0.24507161 Force max component initial, final = 76.282213 0.032362368 Final line search alpha, max atom move = 1.0000000 0.032362368 Iterations, force evaluations = 86 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4407 | 6.4407 | 6.4407 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02107 | | | 0.32 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10939.0 ave 10939 max 10939 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: 365624.0 ave 365624 max 365624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365624 Ave neighs/atom = 200.45175 Neighbor list builds = 0 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.995 | 5.995 | 5.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -6410.5986 0 -6410.5986 3254.5651 21060.799 90 0 -6410.8123 0 -6410.8123 180.89453 21105.475 Loop time of 0.235666 on 1 procs for 4 steps with 1824 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 = -6410.59855292284 -6410.80746835719 -6410.8122853545 Force two-norm initial, final = 112.61026 4.2267315 Force max component initial, final = 100.28438 3.0997585 Final line search alpha, max atom move = 8.4317579e-05 0.00026136413 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23232 | 0.23232 | 0.23232 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056456 | 0.00056456 | 0.00056456 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002777 | | | 1.18 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978.0 ave 10978 max 10978 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: 367664.0 ave 367664 max 367664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367664 Ave neighs/atom = 201.57018 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 6.133 | 6.133 | 6.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6410.8123 0 -6410.8123 180.89453 Loop time of 2.284e-06 on 1 procs for 0 steps with 1824 atoms 218.9% 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 | | 2.284e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978.0 ave 10978 max 10978 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: 367184.0 ave 367184 max 367184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367184 Ave neighs/atom = 201.30702 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 6.133 | 6.133 | 6.133 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 -6410.8123 -6410.8123 38.437495 108.12106 5.0784333 180.89453 180.89453 236.10711 149.53869 157.0378 2.3907343 1152.7032 Loop time of 2.97e-06 on 1 procs for 0 steps with 1824 atoms 235.7% 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 | | 2.97e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978.0 ave 10978 max 10978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183592.0 ave 183592 max 183592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367184.0 ave 367184 max 367184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367184 Ave neighs/atom = 201.30702 Neighbor list builds = 0 Dangerous builds = 0 1824 -6410.8122853545 eV 2.3907342862794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07