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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -41.9749 0) to (20.986 41.9749 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.56366 3.56366 2.88265 Created 213 atoms create_atoms CPU = 0.000153065 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.56366 3.56366 2.88265 Created 213 atoms create_atoms CPU = 4.1008e-05 secs 213 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 20 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 424 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.89 | 4.89 | 4.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1541.9787 0 -1541.9787 55119.668 58 0 -1634.7626 0 -1634.7626 9865.1272 Loop time of 0.239452 on 1 procs for 58 steps with 424 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1541.97866159 -1634.76104034 -1634.76261451 Force two-norm initial, final = 87.1436 0.177667 Force max component initial, final = 24.1096 0.0299891 Final line search alpha, max atom move = 1 0.0299891 Iterations, force evaluations = 58 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23067 | 0.23067 | 0.23067 | 0.0 | 96.33 Neigh | 0.0028529 | 0.0028529 | 0.0028529 | 0.0 | 1.19 Comm | 0.0043635 | 0.0043635 | 0.0043635 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001568 | | | 0.65 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6550 ave 6550 max 6550 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: 103304 ave 103304 max 103304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103304 Ave neighs/atom = 243.642 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1634.7626 0 -1634.7626 9865.1272 5078.5712 86 0 -1635.9088 0 -1635.9088 8756.3665 5081.7976 Loop time of 0.0660591 on 1 procs for 28 steps with 424 atoms 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1634.76261451 -1635.90792495 -1635.90883439 Force two-norm initial, final = 64.0025 3.45184 Force max component initial, final = 57.343 2.70085 Final line search alpha, max atom move = 0.000570513 0.00154087 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061952 | 0.061952 | 0.061952 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002996 | | | 4.54 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6572 ave 6572 max 6572 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: 102800 ave 102800 max 102800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102800 Ave neighs/atom = 242.453 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1635.9088 0 -1635.9088 8756.3665 Loop time of 2.14577e-06 on 1 procs for 0 steps with 424 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 | | 2.146e-06 | | |100.00 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6494 ave 6494 max 6494 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: 98920 ave 98920 max 98920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98920 Ave neighs/atom = 233.302 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) = 5.028 | 5.028 | 5.028 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 -1635.9088 -1635.9088 21.543324 83.949808 2.8098618 8756.3665 8756.3665 -519.83825 27618.953 -830.01483 2.3787791 427.51347 Loop time of 9.53674e-07 on 1 procs for 0 steps with 424 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6494 ave 6494 max 6494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49460 ave 49460 max 49460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98920 ave 98920 max 98920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98920 Ave neighs/atom = 233.302 Neighbor list builds = 0 Dangerous builds = 0 424 -1635.90883438574 eV 2.37877914680499 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00