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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -43.0544 0) to (30.4412 43.0544 5.70216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87462 6.79743 5.70216 Created 458 atoms create_atoms CPU = 0.000389099 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87462 6.79743 5.70216 Created 458 atoms create_atoms CPU = 0.000283957 secs 458 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 8 20 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 898 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2993.7747 0 -2993.7747 1207.3032 41 0 -3006.6047 0 -3006.6047 -5714.2842 Loop time of 0.262796 on 1 procs for 41 steps with 898 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2993.7746545 -3006.60233039 -3006.60465119 Force two-norm initial, final = 20.1167 0.118288 Force max component initial, final = 7.22069 0.0289466 Final line search alpha, max atom move = 1 0.0289466 Iterations, force evaluations = 41 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25381 | 0.25381 | 0.25381 | 0.0 | 96.58 Neigh | 0.004324 | 0.004324 | 0.004324 | 0.0 | 1.65 Comm | 0.002898 | 0.002898 | 0.002898 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001769 | | | 0.67 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 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: 154396 ave 154396 max 154396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154396 Ave neighs/atom = 171.933 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -3006.6047 0 -3006.6047 -5714.2842 14946.842 46 0 -3006.7864 0 -3006.7864 -478.16417 14852.265 Loop time of 0.030148 on 1 procs for 5 steps with 898 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 = -3006.60465119 -3006.78585181 -3006.78635963 Force two-norm initial, final = 79.1442 0.207661 Force max component initial, final = 59.5979 0.0567916 Final line search alpha, max atom move = 0.000484728 2.75285e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028827 | 0.028827 | 0.028827 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001012 | | | 3.36 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6285 ave 6285 max 6285 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: 154496 ave 154496 max 154496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154496 Ave neighs/atom = 172.045 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.132 | 5.132 | 5.132 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3006.7864 0 -3006.7864 -478.16417 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6285 ave 6285 max 6285 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: 154640 ave 154640 max 154640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154640 Ave neighs/atom = 172.205 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) = 5.132 | 5.132 | 5.132 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 -3006.7864 -3006.7864 30.323571 86.108839 5.6880657 -478.16417 -478.16417 -1.1413823 -1427.2399 -6.1112084 2.6620324 835.68 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6285 ave 6285 max 6285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77320 ave 77320 max 77320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154640 ave 154640 max 154640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154640 Ave neighs/atom = 172.205 Neighbor list builds = 0 Dangerous builds = 0 898 -3006.7863596319 eV 2.66203240129232 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00