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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -47.8683 0) to (58.6215 47.8683 9.90885) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6996 6.15398 6.6059 Created 1692 atoms create_atoms CPU = 0.000530005 secs 1692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6996 6.15398 6.6059 Created 1692 atoms create_atoms CPU = 0.000417948 secs 1692 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 3 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 72 atoms, new total = 3312 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11241.66 0 -11241.66 -2810.7488 30 0 -11262.513 0 -11262.513 -6652.4108 Loop time of 0.76921 on 1 procs for 30 steps with 3312 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11241.6599267 -11262.5028591 -11262.5126537 Force two-norm initial, final = 20.7869 0.182441 Force max component initial, final = 3.72035 0.0206879 Final line search alpha, max atom move = 1 0.0206879 Iterations, force evaluations = 30 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.743 | 0.743 | 0.743 | 0.0 | 96.59 Neigh | 0.018536 | 0.018536 | 0.018536 | 0.0 | 2.41 Comm | 0.0038099 | 0.0038099 | 0.0038099 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003863 | | | 0.50 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11983 ave 11983 max 11983 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: 700696 ave 700696 max 700696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700696 Ave neighs/atom = 211.563 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.863 | 7.863 | 7.863 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -11262.513 0 -11262.513 -6652.4108 55610.741 35 0 -11263.171 0 -11263.171 -1598.7684 55252.86 Loop time of 0.122975 on 1 procs for 5 steps with 3312 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11262.5126537 -11263.1691283 -11263.1705068 Force two-norm initial, final = 282.419 0.246548 Force max component initial, final = 213.448 0.0734599 Final line search alpha, max atom move = 0.000157896 1.1599e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12007 | 0.12007 | 0.12007 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002353 | | | 1.91 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12074 ave 12074 max 12074 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: 698336 ave 698336 max 698336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698336 Ave neighs/atom = 210.85 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 8.001 | 8.001 | 8.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11263.171 0 -11263.171 -1598.7684 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12092 ave 12092 max 12092 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: 708444 ave 708444 max 708444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708444 Ave neighs/atom = 213.902 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) = 8.001 | 8.001 | 8.001 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 -11263.171 -11263.171 58.471046 95.736662 9.8704198 -1598.7684 -1598.7684 -2.1246606 -4792.4912 -1.6892311 2.6672971 1988.684 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12092 ave 12092 max 12092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 354222 ave 354222 max 354222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708444 ave 708444 max 708444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708444 Ave neighs/atom = 213.902 Neighbor list builds = 0 Dangerous builds = 0 3312 -11263.1705067669 eV 2.66729714118469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01