LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -65.7856 0) to (65.7815 65.7856 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70934 5.70934 4.04093 Created 1062 atoms create_atoms CPU = 0.000420094 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70934 5.70934 4.04093 Created 1062 atoms create_atoms CPU = 0.000283957 secs 1062 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 14 27 1 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2092 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8131.516 0 -8131.516 -1387.0605 401 0 -8160.1115 0 -8160.1115 -8680.5815 Loop time of 10.4986 on 1 procs for 401 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8131.51602959 -8160.11146409 -8160.11146409 Force two-norm initial, final = 17.8555 4.81647e-07 Force max component initial, final = 3.49643 1.22105e-07 Final line search alpha, max atom move = 1 1.22105e-07 Iterations, force evaluations = 401 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.324 | 10.324 | 10.324 | 0.0 | 98.34 Neigh | 0.065662 | 0.065662 | 0.065662 | 0.0 | 0.63 Comm | 0.074187 | 0.074187 | 0.074187 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03485 | | | 0.33 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16736 ave 16736 max 16736 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: 510716 ave 510716 max 510716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510716 Ave neighs/atom = 244.128 Neighbor list builds = 6 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 : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 401 0 -8160.1115 0 -8160.1115 -8680.5815 34974.007 1401 0 -8160.6226 0 -8160.6226 -3084.4569 34731.724 Loop time of 28.0011 on 1 procs for 1000 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8160.11146409 -8160.6225975 -8160.62259751 Force two-norm initial, final = 198.775 0.000832798 Force max component initial, final = 154.463 0.000612924 Final line search alpha, max atom move = 1 0.000612924 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.264 | 27.264 | 27.264 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17607 | 0.17607 | 0.17607 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5611 | | | 2.00 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16736 ave 16736 max 16736 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: 511064 ave 511064 max 511064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511064 Ave neighs/atom = 244.294 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8160.6226 0 -8160.6226 -3084.4569 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16766 ave 16766 max 16766 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: 512824 ave 512824 max 512824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512824 Ave neighs/atom = 245.136 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 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 -8160.6226 -8160.6226 65.656492 131.57112 4.0205744 -3084.4569 -3084.4569 -0.028220461 -9253.3175 -0.025065555 2.6027622 183.11571 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16766 ave 16766 max 16766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256412 ave 256412 max 256412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512824 ave 512824 max 512824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512824 Ave neighs/atom = 245.136 Neighbor list builds = 0 Dangerous builds = 0 2092 -8160.62259750645 eV 2.60276219924341 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:38