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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -71.6505 0) to (71.6464 71.6505 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72256 5.72256 4.0497 Created 1254 atoms create_atoms CPU = 0.000380039 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72256 5.72256 4.0497 Created 1254 atoms create_atoms CPU = 0.000215054 secs 1254 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 38 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8298.4707 0 -8298.4707 97.188563 335 0 -8332.9289 0 -8332.9289 -7480.093 Loop time of 3.78436 on 1 procs for 335 steps with 2476 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 = -8298.47073882 -8332.92885809 -8332.92885809 Force two-norm initial, final = 38.2347 2.95799e-05 Force max component initial, final = 6.77561 6.57291e-06 Final line search alpha, max atom move = 1 6.57291e-06 Iterations, force evaluations = 335 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.673 | 3.673 | 3.673 | 0.0 | 97.06 Neigh | 0.026488 | 0.026488 | 0.026488 | 0.0 | 0.70 Comm | 0.050571 | 0.050571 | 0.050571 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03426 | | | 0.91 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14129 ave 14129 max 14129 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: 279452 ave 279452 max 279452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279452 Ave neighs/atom = 112.864 Neighbor list builds = 4 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 : 335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 335 0 -8332.9289 0 -8332.9289 -7480.093 41578.262 1335 0 -8333.5211 0 -8333.5211 -1916.6056 41285.268 Loop time of 12.6274 on 1 procs for 1000 steps with 2476 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 = -8332.92885809 -8333.52106406 -8333.52106408 Force two-norm initial, final = 226.91 0.0246732 Force max component initial, final = 172.797 0.0236657 Final line search alpha, max atom move = 0.048487 0.00114748 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.923 | 11.923 | 11.923 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 1.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5563 | | | 4.41 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14129 ave 14129 max 14129 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: 279396 ave 279396 max 279396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279396 Ave neighs/atom = 112.842 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 9.483 | 9.483 | 9.483 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8333.5211 0 -8333.5211 -1916.6056 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14139 max 14139 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: 295588 ave 295588 max 295588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295588 Ave neighs/atom = 119.381 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) = 9.483 | 9.483 | 9.483 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 -8333.5211 -8333.5211 71.504368 143.30099 4.0291491 -1916.6056 -1916.6056 -0.021836587 -5748.8812 -0.91374453 2.6248403 197.68982 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14139 max 14139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147794 ave 147794 max 147794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295588 ave 295588 max 295588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295588 Ave neighs/atom = 119.381 Neighbor list builds = 0 Dangerous builds = 0 2476 -8333.52106407625 eV 2.62484030429597 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16