LAMMPS (24 Jan 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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -50.3169 0) to (35.5769 50.3169 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5807 4.43942 4.98177 Created 821 atoms create_atoms CPU = 0.00165296 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5807 4.43942 4.98177 Created 821 atoms create_atoms CPU = 0.001086 secs 821 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 18 1 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1616 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 12.64 | 12.64 | 12.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6733.5667 0 -6733.5667 8050.4189 236 0 -6819.8592 0 -6819.8592 -12257.965 Loop time of 18.663 on 1 procs for 236 steps with 1616 atoms 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6733.56669599 -6819.85330128 -6819.85915676 Force two-norm initial, final = 64.2714 0.33831 Force max component initial, final = 9.84383 0.0453077 Final line search alpha, max atom move = 1 0.0453077 Iterations, force evaluations = 236 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.335 | 18.335 | 18.335 | 0.0 | 98.24 Neigh | 0.2163 | 0.2163 | 0.2163 | 0.0 | 1.16 Comm | 0.084722 | 0.084722 | 0.084722 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02668 | | | 0.14 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16987 ave 16987 max 16987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 998534 ave 998534 max 998534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998534 Ave neighs/atom = 617.905 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236 0 -6819.8592 0 -6819.8592 -12257.965 17835.951 241 0 -6820.3141 0 -6820.3141 -1263.8679 17728.34 Loop time of 0.308426 on 1 procs for 5 steps with 1616 atoms 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6819.85915676 -6820.31339099 -6820.31414686 Force two-norm initial, final = 198.444 1.00194 Force max component initial, final = 175.386 0.878958 Final line search alpha, max atom move = 0.000132154 0.000116157 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30473 | 0.30473 | 0.30473 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002697 | | | 0.87 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16990 ave 16990 max 16990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 998414 ave 998414 max 998414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998414 Ave neighs/atom = 617.83 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6820.3141 0 -6820.3141 -1263.8679 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1616 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17152 ave 17152 max 17152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00214e+06 ave 1.00214e+06 max 1.00214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1002142 Ave neighs/atom = 620.137 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) = 12.17 | 12.17 | 12.17 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 -6820.3141 -6820.3141 35.427743 100.63384 4.9725657 -1263.8679 -1263.8679 12.432543 -3883.3242 79.28795 2.3247697 1019.7338 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1616 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17152 ave 17152 max 17152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 501071 ave 501071 max 501071 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.00214e+06 ave 1.00214e+06 max 1.00214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1002142 Ave neighs/atom = 620.137 Neighbor list builds = 0 Dangerous builds = 0 1616 -6820.31414685809 eV 2.32476974068311 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19