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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -43.149141 0.0000000) to (30.511050 43.149141 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6501944 5.8597598 4.7943490 Created 324 atoms using lattice units in orthogonal box = (0.0000000 -43.149141 0.0000000) to (30.511050 43.149141 4.7943490) create_atoms CPU = 0.001 seconds 324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6501944 5.8597598 4.7943490 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -43.149141 0.0000000) to (30.511050 43.149141 4.7943490) create_atoms CPU = 0.001 seconds 326 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 649 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 13.30 | 13.30 | 13.30 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 24582704 0 24582704 1.2499212e+10 506 0 -23578.809 0 -23578.809 -122239.17 Loop time of 14.0334 on 1 procs for 506 steps with 649 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 24582703.7462595 -23578.7890809448 -23578.8091433018 Force two-norm initial, final = 4.7526383e+08 2.8957976 Force max component initial, final = 2.6136178e+08 0.89428114 Final line search alpha, max atom move = 0.095766158 0.085641869 Iterations, force evaluations = 506 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.757 | 12.757 | 12.757 | 0.0 | 90.91 Neigh | 1.0044 | 1.0044 | 1.0044 | 0.0 | 7.16 Comm | 0.20561 | 0.20561 | 0.20561 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0663 | | | 0.47 Nlocal: 649.000 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20737.0 ave 20737 max 20737 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: 1.20226e+06 ave 1.20226e+06 max 1.20226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202256 Ave neighs/atom = 1852.4746 Neighbor list builds = 19 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.30 | 13.30 | 13.30 Mbytes Step Temp E_pair E_mol TotEng Press Volume 506 0 -23578.809 0 -23578.809 -122239.17 12623.766 535 0 -23690.563 0 -23690.563 8058.6879 12518.488 Loop time of 0.477278 on 1 procs for 29 steps with 649 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 = -23578.8091433018 -23690.5446467303 -23690.5633915632 Force two-norm initial, final = 7121.5191 128.10852 Force max component initial, final = 5781.7506 101.40780 Final line search alpha, max atom move = 4.7000465e-05 0.0047662138 Iterations, force evaluations = 29 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050791 | 0.0050791 | 0.0050791 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01932 | | | 4.05 Nlocal: 649.000 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20624.0 ave 20624 max 20624 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: 1.20272e+06 ave 1.20272e+06 max 1.20272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202716 Ave neighs/atom = 1853.1834 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.81 | 12.81 | 12.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -23690.563 0 -23690.563 8058.6879 Loop time of 2.177e-06 on 1 procs for 0 steps with 649 atoms 183.7% 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 | | 2.177e-06 | | |100.00 Nlocal: 649.000 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21018.0 ave 21018 max 21018 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: 1.21606e+06 ave 1.21606e+06 max 1.21606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216064 Ave neighs/atom = 1873.7504 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.81 | 12.81 | 12.81 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 -23690.563 -23690.563 29.763732 86.292468 4.874068 8058.6879 8058.6879 5189.6997 12977.786 6008.578 2.7380562 5523.2683 Loop time of 2.715e-06 on 1 procs for 0 steps with 649 atoms 221.0% 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 | | 2.715e-06 | | |100.00 Nlocal: 649.000 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21018.0 ave 21018 max 21018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 608032.0 ave 608032 max 608032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21606e+06 ave 1.21606e+06 max 1.21606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216064 Ave neighs/atom = 1873.7504 Neighbor list builds = 0 Dangerous builds = 0 649 -23690.5633915632 eV 2.73805622738616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15