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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -48.266309 0.0000000) to (11.376478 48.266309 4.8509466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1711264 5.8504617 4.8509466 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -48.266309 0.0000000) to (11.376478 48.266309 4.8509466) create_atoms CPU = 0.003 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1711264 5.8504617 4.8509466 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -48.266309 0.0000000) to (11.376478 48.266309 4.8509466) create_atoms CPU = 0.003 seconds 266 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 ghost atom cutoff = 8 binsize = 4, bins = 3 25 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 526 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1924.1323 0 -1924.1323 118376.91 68 0 -2095.5814 0 -2095.5814 31322.223 Loop time of 1.65444 on 1 procs for 68 steps with 526 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 = -1924.13230362024 -2095.57932456656 -2095.58140687156 Force two-norm initial, final = 606.90778 0.16849923 Force max component initial, final = 194.02812 0.036684759 Final line search alpha, max atom move = 1.0000000 0.036684759 Iterations, force evaluations = 68 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6091 | 1.6091 | 1.6091 | 0.0 | 97.26 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 0.99 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01137 | | | 0.69 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101.00 ave 6101 max 6101 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: 107144.0 ave 107144 max 107144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107144 Ave neighs/atom = 203.69582 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 3 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -2095.5814 0 -2095.5814 31322.223 5327.3154 77 0 -2096.272 0 -2096.272 182.44855 5366.6803 Loop time of 0.160209 on 1 procs for 9 steps with 526 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 = -2095.58140687156 -2096.27201102642 -2096.27204090672 Force two-norm initial, final = 204.78649 1.2548541 Force max component initial, final = 180.10791 0.70682068 Final line search alpha, max atom move = 0.0020927192 0.0014791772 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15401 | 0.15401 | 0.15401 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015207 | 0.0015207 | 0.0015207 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004681 | | | 2.92 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 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: 106940.0 ave 106940 max 106940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106940 Ave neighs/atom = 203.30798 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 ghost atom cutoff = 8 binsize = 4, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2096.272 0 -2096.272 182.44855 Loop time of 6.285e-06 on 1 procs for 0 steps with 526 atoms 159.1% 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 | | 6.285e-06 | | |100.00 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 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: 104952.0 ave 104952 max 104952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104952 Ave neighs/atom = 199.52852 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 ghost atom cutoff = 8 binsize = 4, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.083 | 5.083 | 5.083 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 -2096.272 -2096.272 11.388662 97.252699 4.8454192 182.44855 182.44855 211.24126 151.44708 184.65731 2.263997 302.57484 Loop time of 7.056e-06 on 1 procs for 0 steps with 526 atoms 255.1% 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 | | 7.056e-06 | | |100.00 Nlocal: 526.000 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52476.0 ave 52476 max 52476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104952.0 ave 104952 max 104952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104952 Ave neighs/atom = 199.52852 Neighbor list builds = 0 Dangerous builds = 0 526 -2096.27204090672 eV 2.26399702737028 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02