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 -46.693014 0.0000000) to (28.593515 46.693014 8.6212690) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1988208 5.3060243 5.7475127 Created 1051 atoms using lattice units in orthogonal box = (0.0000000 -46.693014 0.0000000) to (28.593515 46.693014 8.6212690) create_atoms CPU = 0.002 seconds 1051 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1988208 5.3060243 5.7475127 Created 1075 atoms using lattice units in orthogonal box = (0.0000000 -46.693014 0.0000000) to (28.593515 46.693014 8.6212690) create_atoms CPU = 0.001 seconds 1075 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 = 8 25 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 14 atoms, new total = 2112 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 = 8 25 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) = 6.039 | 6.039 | 6.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9375.0844 0 -9375.0844 4413.9214 13 0 -9384.9396 0 -9384.9396 4535.2356 Loop time of 0.431105 on 1 procs for 13 steps with 2112 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 = -9375.08435725898 -9384.93683452291 -9384.93961842784 Force two-norm initial, final = 20.811896 0.12688248 Force max component initial, final = 2.1489647 0.0064839889 Final line search alpha, max atom move = 1.0000000 0.0064839889 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42656 | 0.42656 | 0.42656 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020183 | 0.0020183 | 0.0020183 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002525 | | | 0.59 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8604.00 ave 8604 max 8604 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: 369600.0 ave 369600 max 369600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369600 Ave neighs/atom = 175.00000 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 8 25 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.039 | 6.039 | 6.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -9384.9396 0 -9384.9396 4535.2356 23020.812 18 0 -9385.2265 0 -9385.2265 274.56514 23076.165 Loop time of 0.773475 on 1 procs for 5 steps with 2112 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9384.93961842791 -9385.22646238489 -9385.22646238489 Force two-norm initial, final = 151.57887 9.5218914 Force max component initial, final = 147.76111 9.0430559 Final line search alpha, max atom move = 1.0545930e-10 9.5367432e-10 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75319 | 0.75319 | 0.75319 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032639 | 0.0032639 | 0.0032639 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01702 | | | 2.20 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8604.00 ave 8604 max 8604 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: 368928.0 ave 368928 max 368928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368928 Ave neighs/atom = 174.68182 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 = 8 25 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) = 6.177 | 6.177 | 6.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9385.2265 0 -9385.2265 274.56514 Loop time of 1.745e-06 on 1 procs for 0 steps with 2112 atoms 229.2% 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 | | 1.745e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8604.00 ave 8604 max 8604 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: 368928.0 ave 368928 max 368928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368928 Ave neighs/atom = 174.68182 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 = 8 25 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) = 6.177 | 6.177 | 6.177 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 -9385.2265 -9385.2265 28.566037 93.759572 8.6158479 274.56514 274.56514 -12.667886 630.37017 205.99314 2.3533101 616.99225 Loop time of 2.507e-06 on 1 procs for 0 steps with 2112 atoms 239.3% 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 | | 2.507e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8604.00 ave 8604 max 8604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184464.0 ave 184464 max 184464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368928.0 ave 368928 max 368928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368928 Ave neighs/atom = 174.68182 Neighbor list builds = 0 Dangerous builds = 0 2112 -9385.22646238489 eV 2.35331013424674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01