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 = 3.59279 3.59279 3.59279 Created orthogonal box = (0 -39.3606 0) to (8.03371 39.3606 8.80049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82023 5.2476 5.867 Created 242 atoms create_atoms CPU = 0.000273943 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82023 5.2476 5.867 Created 242 atoms create_atoms CPU = 0.000139952 secs 242 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 3 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 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 476 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 3 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1644.1228 0 -1644.1228 16174.452 93 0 -1663.407 0 -1663.407 -1401.48 Loop time of 0.631415 on 1 procs for 93 steps with 476 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1644.12282145 -1663.40581345 -1663.40698009 Force two-norm initial, final = 41.4265 0.112679 Force max component initial, final = 11.5725 0.0305981 Final line search alpha, max atom move = 1 0.0305981 Iterations, force evaluations = 93 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62446 | 0.62446 | 0.62446 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043123 | 0.0043123 | 0.0043123 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002645 | | | 0.42 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 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: 62744 ave 62744 max 62744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62744 Ave neighs/atom = 131.815 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -1663.407 0 -1663.407 -1401.48 5565.6403 95 0 -1663.4177 0 -1663.4177 1283.4707 5554.3946 Loop time of 0.0154362 on 1 procs for 2 steps with 476 atoms 129.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1663.40698009 -1663.41770164 -1663.41773929 Force two-norm initial, final = 15.0056 0.147521 Force max component initial, final = 11.1407 0.0629847 Final line search alpha, max atom move = 0.00151688 9.55401e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015088 | 0.015088 | 0.015088 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002632 | | | 1.71 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3633 ave 3633 max 3633 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: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 131.79 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 3 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 4.644 | 4.644 | 4.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1663.4177 0 -1663.4177 1283.4707 Loop time of 1.90735e-06 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3666 ave 3666 max 3666 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: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 131.79 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) = 4.644 | 4.644 | 4.644 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 -1663.4177 -1663.4177 8.0259497 78.721195 8.7912093 1283.4707 1283.4707 -9.6311159 3841.8944 18.148904 2.2753221 293.36572 Loop time of 2.14577e-06 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31366 ave 31366 max 31366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62732 ave 62732 max 62732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62732 Ave neighs/atom = 131.79 Neighbor list builds = 0 Dangerous builds = 0 476 -1663.41773929063 eV 2.27532205742373 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00