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 = 3.52 3.52 3.52 Created orthogonal box = (0 -43.1145 0) to (6.09682 43.1145 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09682 5.74814 4.97803 Created 122 atoms create_atoms CPU = 0.000201941 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09682 5.74814 4.97803 Created 122 atoms create_atoms CPU = 9.20296e-05 secs 122 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 = 2 26 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 240 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 26 2 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) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1050.6239 0 -1050.6239 31535.988 54 0 -1064.7243 0 -1064.7243 6817.6331 Loop time of 0.0534918 on 1 procs for 54 steps with 240 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1050.62387834 -1064.72333029 -1064.72430533 Force two-norm initial, final = 35.203 0.105282 Force max component initial, final = 11.1554 0.0180488 Final line search alpha, max atom move = 1 0.0180488 Iterations, force evaluations = 54 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050801 | 0.050801 | 0.050801 | 0.0 | 94.97 Neigh | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 1.28 Comm | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005655 | | | 1.06 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 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: 31704 ave 31704 max 31704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31704 Ave neighs/atom = 132.1 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1064.7243 0 -1064.7243 6817.6331 2617.0658 58 0 -1064.7568 0 -1064.7568 -100.92938 2627.0499 Loop time of 0.00381494 on 1 procs for 4 steps with 240 atoms 262.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1064.72430533 -1064.75653275 -1064.7567539 Force two-norm initial, final = 20.8838 0.117697 Force max component initial, final = 19.0133 0.0222082 Final line search alpha, max atom move = 0.000768386 1.70645e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002422 | | | 6.35 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 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: 31744 ave 31744 max 31744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31744 Ave neighs/atom = 132.267 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 = 2 26 2 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1064.7568 0 -1064.7568 -100.92938 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 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: 31728 ave 31728 max 31728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31728 Ave neighs/atom = 132.2 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) = 4.591 | 4.591 | 4.591 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 -1064.7568 -1064.7568 6.1157523 86.229075 4.9815524 -100.92938 -100.92938 -1.0544742 -304.27026 2.5366018 2.3720006 165.77467 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15864 ave 15864 max 15864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31728 ave 31728 max 31728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31728 Ave neighs/atom = 132.2 Neighbor list builds = 0 Dangerous builds = 0 240 -1064.7567538989 eV 2.37200061634285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00