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 = 3.615 3.615 3.615 Created orthogonal box = (0 -44.5723 0) to (15.7574 44.5723 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80537 4.69145 5.11238 Created 306 atoms create_atoms CPU = 0.000212908 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80537 4.69145 5.11238 Created 306 atoms create_atoms CPU = 8.98838e-05 secs 306 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 4 22 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 604 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2114.734 0 -2114.734 8581.5827 19 0 -2130.2141 0 -2130.2141 -3044.6533 Loop time of 0.0904469 on 1 procs for 19 steps with 604 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2114.73404985 -2130.21254481 -2130.21413726 Force two-norm initial, final = 28.2911 0.105726 Force max component initial, final = 8.27562 0.0146772 Final line search alpha, max atom move = 1 0.0146772 Iterations, force evaluations = 19 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088609 | 0.088609 | 0.088609 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006413 | | | 0.71 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182 ave 6182 max 6182 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: 120944 ave 120944 max 120944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120944 Ave neighs/atom = 200.238 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -2130.2141 0 -2130.2141 -3044.6533 7181.3207 21 0 -2130.2271 0 -2130.2271 -558.04974 7168.4544 Loop time of 0.0123341 on 1 procs for 2 steps with 604 atoms 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2130.21413726 -2130.22558711 -2130.22709128 Force two-norm initial, final = 17.242 1.7049 Force max component initial, final = 16.2635 1.66253 Final line search alpha, max atom move = 0.000199623 0.000331879 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011837 | 0.011837 | 0.011837 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003464 | | | 2.81 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182 ave 6182 max 6182 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: 122200 ave 122200 max 122200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122200 Ave neighs/atom = 202.318 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2130.2271 0 -2130.2271 -558.04974 Loop time of 1.90735e-06 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182 ave 6182 max 6182 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: 122408 ave 122408 max 122408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122408 Ave neighs/atom = 202.662 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) = 5.094 | 5.094 | 5.094 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 -2130.2271 -2130.2271 15.753907 89.144698 5.1043651 -558.04974 -558.04974 371.49801 -2126.3407 80.693462 2.3953809 240.38552 Loop time of 2.14577e-06 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182 ave 6182 max 6182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61204 ave 61204 max 61204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122408 ave 122408 max 122408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122408 Ave neighs/atom = 202.662 Neighbor list builds = 0 Dangerous builds = 0 604 -2130.22709128069 eV 2.39538089516231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00