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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -38.5694 0) to (19.2831 38.5694 3.17012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.64815 3.64815 3.17012 Created 149 atoms create_atoms CPU = 0.000149012 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.64815 3.64815 3.17012 Created 149 atoms create_atoms CPU = 2.7895e-05 secs 149 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 6 22 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 294 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3146.4769 0 -3146.4769 6235.8856 47 0 -3175.9256 0 -3175.9256 -7214.3424 Loop time of 4.01167 on 1 procs for 47 steps with 294 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 = -3146.47693187 -3175.9228646 -3175.92555649 Force two-norm initial, final = 64.0075 0.150014 Force max component initial, final = 21.2069 0.0315822 Final line search alpha, max atom move = 1 0.0315822 Iterations, force evaluations = 47 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0084 | 4.0084 | 4.0084 | 0.0 | 99.92 Neigh | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.02 Comm | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008163 | | | 0.02 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3043 ave 3043 max 3043 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: 32056 ave 32056 max 32056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32056 Ave neighs/atom = 109.034 Neighbor list builds = 1 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -3175.9256 0 -3175.9256 -7214.3424 4715.4723 49 0 -3175.9529 0 -3175.9529 -882.88494 4703.6047 Loop time of 0.210399 on 1 procs for 2 steps with 294 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3175.92555649 -3175.95072281 -3175.95291832 Force two-norm initial, final = 30.5281 1.17373 Force max component initial, final = 23.6643 0.993573 Final line search alpha, max atom move = 0.000136382 0.000135505 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21013 | 0.21013 | 0.21013 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002 | | | 0.10 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 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: 32146 ave 32146 max 32146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32146 Ave neighs/atom = 109.34 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3175.9529 0 -3175.9529 -882.88494 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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 | | 9.537e-07 | | |100.00 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 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: 32162 ave 32162 max 32162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32162 Ave neighs/atom = 109.395 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) = 4.566 | 4.566 | 4.566 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 -3175.9529 -3175.9529 19.255347 77.138729 3.1667006 -882.88494 -882.88494 -204.57659 -2782.1512 338.07297 2.5229318 122.70082 Loop time of 2.14577e-06 on 1 procs for 0 steps with 294 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 | | 2.146e-06 | | |100.00 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16081 ave 16081 max 16081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32162 ave 32162 max 32162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32162 Ave neighs/atom = 109.395 Neighbor list builds = 0 Dangerous builds = 0 294 -1933.67177790452 eV 2.52293183750419 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04