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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -33.842289 0.0000000) to (41.448170 33.842289 7.0060194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7369337 4.3511514 4.6706796 Created 838 atoms using lattice units in orthogonal box = (0.0000000 -33.842289 0.0000000) to (41.448170 33.842289 7.0060194) create_atoms CPU = 0.002 seconds 838 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7369337 4.3511514 4.6706796 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.842289 0.0000000) to (41.448170 33.842289 7.0060194) create_atoms CPU = 0.001 seconds 844 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 4 atoms, new total = 1678 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_137964310702_004#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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.383 | 5.383 | 5.383 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6360.4491 0 -6360.4491 74037.702 130 0 -7131.8749 0 -7131.8749 4988.3876 Loop time of 28.6382 on 1 procs for 130 steps with 1678 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 = -6360.44913718994 -7131.87063115707 -7131.8748985542 Force two-norm initial, final = 782.89662 0.26107037 Force max component initial, final = 114.06813 0.10397047 Final line search alpha, max atom move = 1.0000000 0.10397047 Iterations, force evaluations = 130 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.602 | 28.602 | 28.602 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02172 | | | 0.08 Nlocal: 1678.00 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464.00 ave 4464 max 4464 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: 96728.0 ave 96728 max 96728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96728 Ave neighs/atom = 57.644815 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.383 | 5.383 | 5.383 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -7131.8749 0 -7131.8749 4988.3876 19654.7 136 0 -7132.2428 0 -7132.2428 -7.0960045 19707.338 Loop time of 1.04079 on 1 procs for 6 steps with 1678 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 = -7131.8748985542 -7132.24266538877 -7132.24275358896 Force two-norm initial, final = 159.85005 0.67015337 Force max component initial, final = 158.26613 0.20254086 Final line search alpha, max atom move = 0.00041994267 8.5055549e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034919 | 0.00034919 | 0.00034919 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002479 | | | 0.24 Nlocal: 1678.00 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438.00 ave 4438 max 4438 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: 96636.0 ave 96636 max 96636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96636 Ave neighs/atom = 57.589988 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7132.2428 0 -7132.2428 -7.0960045 Loop time of 3.74e-06 on 1 procs for 0 steps with 1678 atoms 187.2% 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 | | 3.74e-06 | | |100.00 Nlocal: 1678.00 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440.00 ave 4440 max 4440 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: 96624.0 ave 96624 max 96624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96624 Ave neighs/atom = 57.582837 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.521 | 5.521 | 5.521 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 -7132.2428 -7132.2428 41.424232 68.007856 6.9954301 -7.0960045 -7.0960045 5.6739079 -10.520547 -16.441374 2.2331985 1667.6346 Loop time of 2.553e-06 on 1 procs for 0 steps with 1678 atoms 195.8% 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 | | 2.553e-06 | | |100.00 Nlocal: 1678.00 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440.00 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312.0 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96624.0 ave 96624 max 96624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96624 Ave neighs/atom = 57.582837 Neighbor list builds = 0 Dangerous builds = 0 1678 -7132.24275358896 eV 2.23319854335798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30