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 = 4.032 4.032 4.032 Created orthogonal box = (0 -49.8771 0) to (23.5104 49.8771 5.70211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.91482 6.84533 5.70211 Created 412 atoms create_atoms CPU = 0.000426054 secs 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.91482 6.84533 5.70211 Created 412 atoms create_atoms CPU = 0.000257969 secs 412 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 6 23 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 816 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 6 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2706.8783 0 -2706.8783 10093.81 63 0 -2736.0637 0 -2736.0637 3244.1247 Loop time of 0.419435 on 1 procs for 63 steps with 816 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 = -2706.87834636 -2736.06144702 -2736.06371458 Force two-norm initial, final = 34.3416 0.105653 Force max component initial, final = 6.76496 0.00915665 Final line search alpha, max atom move = 1 0.00915665 Iterations, force evaluations = 63 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40786 | 0.40786 | 0.40786 | 0.0 | 97.24 Neigh | 0.0041671 | 0.0041671 | 0.0041671 | 0.0 | 0.99 Comm | 0.0047278 | 0.0047278 | 0.0047278 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002679 | | | 0.64 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 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: 143520 ave 143520 max 143520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143520 Ave neighs/atom = 175.882 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -2736.0637 0 -2736.0637 3244.1247 13372.938 66 0 -2736.0875 0 -2736.0875 1417.2358 13402.776 Loop time of 0.0219641 on 1 procs for 3 steps with 816 atoms 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2736.06371458 -2736.08678561 -2736.08748769 Force two-norm initial, final = 25.7871 0.10777 Force max component initial, final = 22.653 0.0100827 Final line search alpha, max atom move = 0.000312548 3.15133e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021041 | 0.021041 | 0.021041 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007041 | | | 3.21 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 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: 143296 ave 143296 max 143296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143296 Ave neighs/atom = 175.608 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2736.0875 0 -2736.0875 1417.2358 Loop time of 2.14577e-06 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 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: 143240 ave 143240 max 143240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143240 Ave neighs/atom = 175.539 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) = 5.129 | 5.129 | 5.129 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 -2736.0875 -2736.0875 23.51684 99.754235 5.7132662 1417.2358 1417.2358 -0.29426851 4252.5021 -0.50047144 2.7144858 636.34707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71620 ave 71620 max 71620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143240 ave 143240 max 143240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143240 Ave neighs/atom = 175.539 Neighbor list builds = 0 Dangerous builds = 0 816 -2736.08748769422 eV 2.71448584186996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00