LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -44.6038 0) to (22.3004 44.6038 2.85528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02139 4.02139 2.85528 Created 245 atoms create_atoms CPU = 0.000123978 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02139 4.02139 2.85528 Created 245 atoms create_atoms CPU = 8.10623e-05 secs 245 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 23 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 486 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1912.3721 0 -1912.3721 47215.701 23 0 -1996.3431 0 -1996.3431 -6639.0827 Loop time of 0.098963 on 1 procs for 23 steps with 486 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1912.37209907 -1996.34122929 -1996.34313792 Force two-norm initial, final = 197.682 0.183111 Force max component initial, final = 68.8799 0.0769455 Final line search alpha, max atom move = 1 0.0769455 Iterations, force evaluations = 23 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096624 | 0.096624 | 0.096624 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007553 | | | 0.76 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 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: 81410 ave 81410 max 81410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81410 Ave neighs/atom = 167.51 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -1996.3431 0 -1996.3431 -6639.0827 5680.1998 27 0 -1996.3768 0 -1996.3768 -1574.5793 5663.3183 Loop time of 0.0221541 on 1 procs for 4 steps with 486 atoms 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.34313792 -1996.37679385 -1996.37683028 Force two-norm initial, final = 28.2825 0.193327 Force max component initial, final = 23.3572 0.0665282 Final line search alpha, max atom move = 0.000985846 6.55866e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021142 | 0.021142 | 0.021142 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007486 | | | 3.38 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5787 ave 5787 max 5787 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: 81524 ave 81524 max 81524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81524 Ave neighs/atom = 167.745 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1996.3768 0 -1996.3768 -1574.5793 Loop time of 1.19209e-06 on 1 procs for 0 steps with 486 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5788 ave 5788 max 5788 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: 81546 ave 81546 max 81546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81546 Ave neighs/atom = 167.79 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) = 4.638 | 4.638 | 4.638 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 -1996.3768 -1996.3768 22.296355 89.207501 2.8473164 -1574.5793 -1574.5793 4.4472463 -4739.5678 11.382716 2.2558613 121.62948 Loop time of 1.90735e-06 on 1 procs for 0 steps with 486 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40773 ave 40773 max 40773 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81546 ave 81546 max 81546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81546 Ave neighs/atom = 167.79 Neighbor list builds = 0 Dangerous builds = 0 486 -1996.37683027891 eV 2.25586129890846 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00