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 = 3.5196183 3.5196183 3.5196183 Created orthogonal box = (0.0000000 -36.914069 0.0000000) to (45.210316 36.914069 8.6212690) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7540402 5.3693191 5.7475127 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -36.914069 0.0000000) to (45.210316 36.914069 8.6212690) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7540402 5.3693191 5.7475127 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -36.914069 0.0000000) to (45.210316 36.914069 8.6212690) create_atoms CPU = 0.002 seconds 1323 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 12 20 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 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 2627 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_593762436933_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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 6.461 | 6.461 | 6.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10461.367 0 -10461.367 89213.084 71 0 -11634.62 0 -11634.62 3893.5996 Loop time of 2.30522 on 1 procs for 71 steps with 2627 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 = -10461.3673287 -11634.6097654383 -11634.6198154386 Force two-norm initial, final = 1199.3132 0.36864905 Force max component initial, final = 157.44509 0.11570935 Final line search alpha, max atom move = 1.0000000 0.11570935 Iterations, force evaluations = 71 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2018 | 2.2018 | 2.2018 | 0.0 | 95.51 Neigh | 0.079815 | 0.079815 | 0.079815 | 0.0 | 3.46 Comm | 0.0094835 | 0.0094835 | 0.0094835 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01415 | | | 0.61 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8970.00 ave 8970 max 8970 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: 453010.0 ave 453010 max 453010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453010 Ave neighs/atom = 172.44385 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.462 | 6.462 | 6.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -11634.62 0 -11634.62 3893.5996 28776.015 75 0 -11634.865 0 -11634.865 -122.68018 28844.097 Loop time of 0.112311 on 1 procs for 4 steps with 2627 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 = -11634.6198154387 -11634.864193531 -11634.8653431592 Force two-norm initial, final = 160.82104 3.9455636 Force max component initial, final = 150.55490 2.6290545 Final line search alpha, max atom move = 0.00010064719 0.00026460695 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10963 | 0.10963 | 0.10963 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000408 | 0.000408 | 0.000408 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00227 | | | 2.02 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9115.00 ave 9115 max 9115 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: 454202.0 ave 454202 max 454202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454202 Ave neighs/atom = 172.89760 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 6.600 | 6.600 | 6.600 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11634.865 0 -11634.865 -122.68018 Loop time of 1.843e-06 on 1 procs for 0 steps with 2627 atoms 108.5% 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 | | 1.843e-06 | | |100.00 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211.00 ave 9211 max 9211 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: 453592.0 ave 453592 max 453592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453592 Ave neighs/atom = 172.66540 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 6.600 | 6.600 | 6.600 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 -11634.865 -11634.865 45.222896 74.070665 8.6109751 -122.68018 -122.68018 -138.18056 -84.000687 -145.8593 2.2336823 1379.2702 Loop time of 2.397e-06 on 1 procs for 0 steps with 2627 atoms 208.6% 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 | | 2.397e-06 | | |100.00 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211.00 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226796.0 ave 226796 max 226796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 453592.0 ave 453592 max 453592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453592 Ave neighs/atom = 172.66540 Neighbor list builds = 0 Dangerous builds = 0 2627 -11634.8653431592 eV 2.23368230276445 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03