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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -69.991 0) to (40.4072 69.991 6.33636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96172 5.35422 6.33636 Created 1466 atoms create_atoms CPU = 0.000837088 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96172 5.35422 6.33636 Created 1466 atoms create_atoms CPU = 0.000723124 secs 1466 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 ghost atom cutoff = 8 binsize = 4, bins = 11 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11580.217 0 -11580.217 4825.0435 501 0 -11793.977 0 -11793.977 -75735.988 Loop time of 10.4776 on 1 procs for 501 steps with 2904 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 = -11580.2171335 -11793.9665671 -11793.9773079 Force two-norm initial, final = 92.3384 0.263552 Force max component initial, final = 18.3896 0.0310669 Final line search alpha, max atom move = 1 0.0310669 Iterations, force evaluations = 501 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.141 | 10.141 | 10.141 | 0.0 | 96.79 Neigh | 0.1944 | 0.1944 | 0.1944 | 0.0 | 1.86 Comm | 0.084225 | 0.084225 | 0.084225 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05766 | | | 0.55 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12930 ave 12930 max 12930 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: 484816 ave 484816 max 484816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484816 Ave neighs/atom = 166.948 Neighbor list builds = 14 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 : 501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 501 0 -11793.977 0 -11793.977 -75735.988 35840.201 531 0 -11827.014 0 -11827.014 -17592.466 34458.445 Loop time of 0.407862 on 1 procs for 30 steps with 2904 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11793.9773079 -11827.0130549 -11827.013688 Force two-norm initial, final = 2205.02 4.83063 Force max component initial, final = 1848.84 2.27936 Final line search alpha, max atom move = 0.000137531 0.000313482 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37924 | 0.37924 | 0.37924 | 0.0 | 92.98 Neigh | 0.015299 | 0.015299 | 0.015299 | 0.0 | 3.75 Comm | 0.0028887 | 0.0028887 | 0.0028887 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01043 | | | 2.56 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13161 ave 13161 max 13161 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: 495092 ave 495092 max 495092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495092 Ave neighs/atom = 170.486 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.39 | 10.39 | 10.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11827.014 0 -11827.014 -17592.466 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13136 ave 13136 max 13136 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: 495820 ave 495820 max 495820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495820 Ave neighs/atom = 170.737 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) = 10.39 | 10.39 | 10.39 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 -11827.014 -11827.014 39.250692 139.98198 6.2715693 -17592.466 -17592.466 102.94767 -52917.105 36.760092 2.2343254 8020.1814 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13136 ave 13136 max 13136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247910 ave 247910 max 247910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495820 ave 495820 max 495820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495820 Ave neighs/atom = 170.737 Neighbor list builds = 0 Dangerous builds = 0 2904 -11827.0136880092 eV 2.23432541390174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11