LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -62.549673 0.0000000) to (25.534323 62.549673 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1282374 5.4206587 5.8968992 Created 1208 atoms create_atoms CPU = 0.001 seconds 1208 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1282374 5.4206587 5.8968992 Created 1208 atoms create_atoms CPU = 0.001 seconds 1208 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2368 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.010 | 6.010 | 6.010 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9976.15 0 -9976.15 -4458.3274 81 0 -10030.765 0 -10030.765 -19552.589 Loop time of 11.3729 on 1 procs for 81 steps with 2368 atoms 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9976.15004048356 -10030.7560216325 -10030.7652324784 Force two-norm initial, final = 24.295607 0.25184097 Force max component initial, final = 5.2574014 0.014264846 Final line search alpha, max atom move = 1.0000000 0.014264846 Iterations, force evaluations = 81 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 99.70 Neigh | 0.019235 | 0.019235 | 0.019235 | 0.0 | 0.17 Comm | 0.007333 | 0.007333 | 0.007333 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007737 | | | 0.07 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005.00 ave 8005 max 8005 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: 283648.0 ave 283648 max 283648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283648 Ave neighs/atom = 119.78378 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.011 | 6.011 | 6.011 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -10030.765 0 -10030.765 -19552.589 28254.937 88 0 -10032.684 0 -10032.684 -1700.067 27953.595 Loop time of 0.861966 on 1 procs for 7 steps with 2368 atoms 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10030.7652324784 -10032.6792792336 -10032.6844190585 Force two-norm initial, final = 498.81496 9.0322166 Force max component initial, final = 392.95567 9.0159931 Final line search alpha, max atom move = 4.3820754e-05 0.00039508761 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85763 | 0.85763 | 0.85763 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020074 | 0.0020074 | 0.0020074 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002332 | | | 0.27 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7805.00 ave 7805 max 7805 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: 289056.0 ave 289056 max 289056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289056 Ave neighs/atom = 122.06757 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.147 | 6.147 | 6.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10032.684 0 -10032.684 -1700.067 Loop time of 1.90001e-06 on 1 procs for 0 steps with 2368 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7880.00 ave 7880 max 7880 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: 294400.0 ave 294400 max 294400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294400 Ave neighs/atom = 124.32432 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.147 | 6.147 | 6.147 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 -10032.684 -10032.684 25.369667 125.09935 8.8078086 -1700.067 -1700.067 -21.830517 -5592.9342 514.56372 2.4324406 1861.0003 Loop time of 2.49996e-06 on 1 procs for 0 steps with 2368 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7880.00 ave 7880 max 7880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147200.0 ave 147200 max 147200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294400.0 ave 294400 max 294400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294400 Ave neighs/atom = 124.32432 Neighbor list builds = 0 Dangerous builds = 0 2368 -10032.6844190585 eV 2.43244060123611 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12