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 -56.9327 0) to (34.8618 56.9327 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62287 5.50927 5.90327 Created 1493 atoms create_atoms CPU = 0.000746965 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62287 5.50927 5.90327 Created 1493 atoms create_atoms CPU = 0.000610113 secs 1493 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 33 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2952 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10376.702 0 -10376.702 2695.1535 30 0 -10423.338 0 -10423.338 -6900.5834 Loop time of 0.299037 on 1 procs for 30 steps with 2952 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10376.7024216 -10423.3277749 -10423.3379885 Force two-norm initial, final = 52.2107 0.299125 Force max component initial, final = 9.03162 0.0658078 Final line search alpha, max atom move = 1 0.0658078 Iterations, force evaluations = 30 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28471 | 0.28471 | 0.28471 | 0.0 | 95.21 Neigh | 0.008734 | 0.008734 | 0.008734 | 0.0 | 2.92 Comm | 0.0025997 | 0.0025997 | 0.0025997 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002991 | | | 1.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 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: 389418 ave 389418 max 389418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389418 Ave neighs/atom = 131.917 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) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10423.338 0 -10423.338 -6900.5834 35150.007 33 0 -10423.573 0 -10423.573 -1821.6708 35019.226 Loop time of 0.035079 on 1 procs for 3 steps with 2952 atoms 114.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10423.3379885 -10423.5662456 -10423.5729753 Force two-norm initial, final = 173.919 10.5139 Force max component initial, final = 144.872 10.5085 Final line search alpha, max atom move = 3.93815e-05 0.00041384 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033735 | 0.033735 | 0.033735 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001078 | | | 3.07 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 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: 389906 ave 389906 max 389906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389906 Ave neighs/atom = 132.082 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.226 | 6.226 | 6.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10423.573 0 -10423.573 -1821.6708 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 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: 390100 ave 390100 max 390100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390100 Ave neighs/atom = 132.148 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) = 6.226 | 6.226 | 6.226 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 -10423.573 -10423.573 34.820165 113.86538 8.8325074 -1821.6708 -1821.6708 480.20305 -5950.2165 5.0011879 2.3141977 927.60375 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195050 ave 195050 max 195050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390100 ave 390100 max 390100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390100 Ave neighs/atom = 132.148 Neighbor list builds = 0 Dangerous builds = 0 2952 -10423.5729753405 eV 2.31419773414557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00