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 = 4.032 4.032 4.032 Created orthogonal box = (0 -66.7455 0) to (66.7415 66.7455 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3588 5.3588 4.032 Created 1098 atoms create_atoms CPU = 0.00027585 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3588 5.3588 4.032 Created 1098 atoms create_atoms CPU = 0.000185966 secs 1098 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 16 31 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2168 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.951 | 9.951 | 9.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7247.3069 0 -7247.3069 -787.43003 300 0 -7266.5682 0 -7266.5682 -4769.0657 Loop time of 5.19688 on 1 procs for 300 steps with 2168 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 = -7247.30693968 -7266.56824406 -7266.56824406 Force two-norm initial, final = 21.2882 9.40148e-06 Force max component initial, final = 4.37359 1.28705e-06 Final line search alpha, max atom move = 1 1.28705e-06 Iterations, force evaluations = 300 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1083 | 5.1083 | 5.1083 | 0.0 | 98.30 Neigh | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.29 Comm | 0.04612 | 0.04612 | 0.04612 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0276 | | | 0.53 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13423 ave 13423 max 13423 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: 379576 ave 379576 max 379576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379576 Ave neighs/atom = 175.081 Neighbor list builds = 2 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.951 | 9.951 | 9.951 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -7266.5682 0 -7266.5682 -4769.0657 35922.649 1300 0 -7266.825 0 -7266.825 -703.39774 35738.631 Loop time of 17.6775 on 1 procs for 1000 steps with 2168 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7266.56824406 -7266.82503892 -7266.82503927 Force two-norm initial, final = 141.971 0.0619978 Force max component initial, final = 101.83 0.0606536 Final line search alpha, max atom move = 0.0249507 0.00151335 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.044 | 17.044 | 17.044 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1382 | 0.1382 | 0.1382 | 0.0 | 0.78 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.495 | | | 2.80 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13332 ave 13332 max 13332 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: 379696 ave 379696 max 379696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379696 Ave neighs/atom = 175.137 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.452 | 9.452 | 9.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7266.825 0 -7266.825 -703.39774 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2168 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 | | 1.192e-06 | | |100.00 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13332 ave 13332 max 13332 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: 379832 ave 379832 max 379832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379832 Ave neighs/atom = 175.199 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) = 9.452 | 9.452 | 9.452 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 -7266.825 -7266.825 66.577172 133.49101 4.021245 -703.39774 -703.39774 -2.7124324 -2107.5754 0.094601043 2.5396884 1252.2142 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13332 ave 13332 max 13332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189916 ave 189916 max 189916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379832 ave 379832 max 379832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379832 Ave neighs/atom = 175.199 Neighbor list builds = 0 Dangerous builds = 0 2168 -7266.82503926957 eV 2.53968839805371 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23