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 -73.1883 0) to (36.5921 73.1883 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46246 4.46246 4.04093 Created 658 atoms create_atoms CPU = 0.000216007 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46246 4.46246 4.04093 Created 658 atoms create_atoms CPU = 8.91685e-05 secs 658 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 = 8 30 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 16 atoms, new total = 1300 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 = 8 30 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) = 5.929 | 5.929 | 5.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5057.7807 0 -5057.7807 34.272289 279 0 -5066.911 0 -5066.911 -3285.162 Loop time of 4.94021 on 1 procs for 279 steps with 1300 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 = -5057.7806632 -5066.91102479 -5066.91102479 Force two-norm initial, final = 13.8738 1.67886e-05 Force max component initial, final = 3.80482 1.80865e-06 Final line search alpha, max atom move = 1 1.80865e-06 Iterations, force evaluations = 279 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8828 | 4.8828 | 4.8828 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040115 | 0.040115 | 0.040115 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01734 | | | 0.35 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12386 ave 12386 max 12386 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: 319708 ave 319708 max 319708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319708 Ave neighs/atom = 245.929 Neighbor list builds = 0 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.929 | 5.929 | 5.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -5066.911 0 -5066.911 -3285.162 21644.157 1279 0 -5066.9457 0 -5066.9457 -1376.6938 21593.151 Loop time of 17.6287 on 1 procs for 1000 steps with 1300 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 = -5066.91102479 -5066.94567508 -5066.94567508 Force two-norm initial, final = 40.8294 0.00012485 Force max component initial, final = 30.9602 9.37104e-05 Final line search alpha, max atom move = 1 9.37104e-05 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.095 | 17.095 | 17.095 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 0.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4034 | | | 2.29 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12359 ave 12359 max 12359 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: 320104 ave 320104 max 320104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320104 Ave neighs/atom = 246.234 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 = 8 30 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) = 6.067 | 6.067 | 6.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5066.9457 0 -5066.9457 -1376.6938 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12380 ave 12380 max 12380 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: 320288 ave 320288 max 320288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320288 Ave neighs/atom = 246.375 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) = 6.067 | 6.067 | 6.067 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 -5066.9457 -5066.9457 36.538154 146.37666 4.037361 -1376.6938 -1376.6938 0.0013048103 -4130.0897 0.0069470246 2.589625 275.85092 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12380 ave 12380 max 12380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160144 ave 160144 max 160144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320288 ave 320288 max 320288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320288 Ave neighs/atom = 246.375 Neighbor list builds = 0 Dangerous builds = 0 1300 -5066.94567508402 eV 2.58962498852876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22