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 = 3.6150004 3.6150004 3.6150004 Created orthogonal box = (0.0000000 -58.736804 0.0000000) to (11.989600 58.736804 8.8549063) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4498181 5.3397094 5.9032709 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -58.736804 0.0000000) to (11.989600 58.736804 8.8549063) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4498181 5.3397094 5.9032709 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -58.736804 0.0000000) to (11.989600 58.736804 8.8549063) create_atoms CPU = 0.001 seconds 530 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 4 37 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 6.427453175 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1054 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_762798677854_000#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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 4 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3333.508 0 -3333.508 108452.53 83 0 -3695.3976 0 -3695.3976 5928.4164 Loop time of 0.666782 on 1 procs for 83 steps with 1054 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 = -3333.50801216588 -3695.39396576283 -3695.39755437159 Force two-norm initial, final = 1542.3574 0.15415962 Force max component initial, final = 344.03028 0.024598960 Final line search alpha, max atom move = 1.0000000 0.024598960 Iterations, force evaluations = 83 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6325 | 0.6325 | 0.6325 | 0.0 | 94.86 Neigh | 0.022967 | 0.022967 | 0.022967 | 0.0 | 3.44 Comm | 0.0055098 | 0.0055098 | 0.0055098 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005801 | | | 0.87 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855.00 ave 4855 max 4855 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: 90408.0 ave 90408 max 90408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90408 Ave neighs/atom = 85.776091 Neighbor list builds = 3 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 4 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -3695.3976 0 -3695.3976 5928.4164 12471.795 89 0 -3695.5923 0 -3695.5923 -63.235938 12521.704 Loop time of 0.0397341 on 1 procs for 6 steps with 1054 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 = -3695.39755437161 -3695.59207861033 -3695.59230051085 Force two-norm initial, final = 92.602538 1.5140097 Force max component initial, final = 82.665398 1.3698816 Final line search alpha, max atom move = 0.00037936297 0.00051968234 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03781 | 0.03781 | 0.03781 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033721 | 0.00033721 | 0.00033721 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001587 | | | 3.99 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861.00 ave 4861 max 4861 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: 90356.0 ave 90356 max 90356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90356 Ave neighs/atom = 85.726755 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 4 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 4.733 | 4.733 | 4.733 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3695.5923 0 -3695.5923 -63.235938 Loop time of 1.686e-06 on 1 procs for 0 steps with 1054 atoms 118.6% 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 | | 1.686e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861.00 ave 4861 max 4861 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: 90308.0 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 85.681214 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 4 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 4.733 | 4.733 | 4.733 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 -3695.5923 -3695.5923 11.990585 118.06759 8.8448883 -63.235938 -63.235938 -175.29343 -60.852784 46.438401 2.2200834 424.96322 Loop time of 1.738e-06 on 1 procs for 0 steps with 1054 atoms 172.6% 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 | | 1.738e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861.00 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45154.0 ave 45154 max 45154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90308.0 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 85.681214 Neighbor list builds = 0 Dangerous builds = 0 1054 -3695.59230051085 eV 2.22008337005569 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00