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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -41.3933 0) to (6.33648 41.3933 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33648 5.17371 5.97409 Created 198 atoms create_atoms CPU = 0.000215054 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.33648 5.17371 5.97409 Created 198 atoms create_atoms CPU = 9.29832e-05 secs 198 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 384 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1471.2953 0 -1471.2953 50515.821 603 0 -1552.931 0 -1552.931 -67097.932 Loop time of 1.55781 on 1 procs for 603 steps with 384 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 = -1471.29533842 -1552.92955656 -1552.93096082 Force two-norm initial, final = 56.6302 0.102256 Force max component initial, final = 11.7035 0.0107199 Final line search alpha, max atom move = 1 0.0107199 Iterations, force evaluations = 603 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5052 | 1.5052 | 1.5052 | 0.0 | 96.62 Neigh | 0.014198 | 0.014198 | 0.014198 | 0.0 | 0.91 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01328 | | | 0.85 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 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: 52838 ave 52838 max 52838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52838 Ave neighs/atom = 137.599 Neighbor list builds = 9 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 : 603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 603 0 -1552.931 0 -1552.931 -67097.932 4700.7939 635 0 -1556.9602 0 -1556.9602 -14089.088 4523.2365 Loop time of 0.039881 on 1 procs for 32 steps with 384 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 = -1552.93096082 -1556.95982854 -1556.96017305 Force two-norm initial, final = 261.572 1.31392 Force max component initial, final = 222.367 0.514497 Final line search alpha, max atom move = 0.000642709 0.000330672 Iterations, force evaluations = 32 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037476 | 0.037476 | 0.037476 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001807 | | | 4.53 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3529 ave 3529 max 3529 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: 52836 ave 52836 max 52836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52836 Ave neighs/atom = 137.594 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.65 | 4.65 | 4.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1556.9602 0 -1556.9602 -14089.088 Loop time of 1.19209e-06 on 1 procs for 0 steps with 384 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 | | 1.192e-06 | | |100.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 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: 55332 ave 55332 max 55332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55332 Ave neighs/atom = 144.094 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) = 4.65 | 4.65 | 4.65 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 -1556.9602 -1556.9602 6.2872939 82.786698 8.6901039 -14089.088 -14089.088 -180.82547 -41942.648 -143.7894 2.335577 1397.794 Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3625 ave 3625 max 3625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27666 ave 27666 max 27666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55332 ave 55332 max 55332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55332 Ave neighs/atom = 144.094 Neighbor list builds = 0 Dangerous builds = 0 384 -1556.9601730483 eV 2.33557702334341 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01