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 = 2.86 2.86 2.86 Created orthogonal box = (0 -51.7996 0) to (18.3129 51.7996 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91322 4.42168 4.04465 Created 330 atoms create_atoms CPU = 0.000292063 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91322 4.42168 4.04465 Created 330 atoms create_atoms CPU = 0.000139952 secs 330 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 29 2 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 648 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2747.7619 0 -2747.7619 1655.6583 137 0 -2827.7743 0 -2827.7743 61250.169 Loop time of 0.534331 on 1 procs for 137 steps with 648 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2747.76193711 -2827.77171066 -2827.77428463 Force two-norm initial, final = 43.8548 0.25465 Force max component initial, final = 15.1838 0.0432894 Final line search alpha, max atom move = 1 0.0432894 Iterations, force evaluations = 137 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51294 | 0.51294 | 0.51294 | 0.0 | 96.00 Neigh | 0.0080142 | 0.0080142 | 0.0080142 | 0.0 | 1.50 Comm | 0.0087175 | 0.0087175 | 0.0087175 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004661 | | | 0.87 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 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: 85728 ave 85728 max 85728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85728 Ave neighs/atom = 132.296 Neighbor list builds = 3 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -2827.7743 0 -2827.7743 61250.169 7673.5335 160 0 -2832.3784 0 -2832.3784 2708.7251 7856.0597 Loop time of 0.0455098 on 1 procs for 23 steps with 648 atoms 109.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2827.77428463 -2832.37618494 -2832.37840084 Force two-norm initial, final = 473.492 3.22251 Force max component initial, final = 390.701 1.98611 Final line search alpha, max atom move = 0.000145244 0.000288471 Iterations, force evaluations = 23 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042404 | 0.042404 | 0.042404 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002335 | | | 5.13 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5957 ave 5957 max 5957 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: 85300 ave 85300 max 85300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85300 Ave neighs/atom = 131.636 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.678 | 4.678 | 4.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2832.3784 0 -2832.3784 2708.7251 Loop time of 1.90735e-06 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4628 ave 4628 max 4628 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: 80348 ave 80348 max 80348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80348 Ave neighs/atom = 123.994 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) = 4.678 | 4.678 | 4.678 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 -2832.3784 -2832.3784 18.394625 103.59928 4.1224661 2708.7251 2708.7251 -406.85815 8850.7355 -317.70211 2.3213916 4135.3015 Loop time of 1.19209e-06 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4628 ave 4628 max 4628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40174 ave 40174 max 40174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80348 ave 80348 max 80348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80348 Ave neighs/atom = 123.994 Neighbor list builds = 0 Dangerous builds = 0 648 -2832.37840083832 eV 2.32139158275566 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00