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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -45.1446 0) to (27.6435 45.1446 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45863 4.36855 4.68097 Created 747 atoms create_atoms CPU = 0.000313997 secs 747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45863 4.36855 4.68097 Created 747 atoms create_atoms CPU = 0.00018096 secs 747 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 24 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1476 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3200.0466 0 -3200.0466 1495859.5 80 0 -6290.2164 0 -6290.2164 -8849.857 Loop time of 0.787088 on 1 procs for 80 steps with 1476 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3200.04659191 -6290.21156704 -6290.21643689 Force two-norm initial, final = 11325.9 0.33509 Force max component initial, final = 1719.77 0.0335367 Final line search alpha, max atom move = 1 0.0335367 Iterations, force evaluations = 80 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76729 | 0.76729 | 0.76729 | 0.0 | 97.48 Neigh | 0.0053661 | 0.0053661 | 0.0053661 | 0.0 | 0.68 Comm | 0.0087905 | 0.0087905 | 0.0087905 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005644 | | | 0.72 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 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: 245312 ave 245312 max 245312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245312 Ave neighs/atom = 166.201 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -6290.2164 0 -6290.2164 -8849.857 17524.933 83 0 -6290.3993 0 -6290.3993 -1739.0481 17453.584 Loop time of 0.026201 on 1 procs for 3 steps with 1476 atoms 114.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6290.21643689 -6290.39724923 -6290.3993293 Force two-norm initial, final = 126.514 2.72151 Force max component initial, final = 95.813 2.488 Final line search alpha, max atom move = 8.3002e-05 0.000206509 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025259 | 0.025259 | 0.025259 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007162 | | | 2.73 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 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: 245530 ave 245530 max 245530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245530 Ave neighs/atom = 166.348 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.669 | 5.669 | 5.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6290.3993 0 -6290.3993 -1739.0481 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1476 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 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: 245616 ave 245616 max 245616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245616 Ave neighs/atom = 166.407 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) = 5.669 | 5.669 | 5.669 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 -6290.3993 -6290.3993 27.580076 90.289108 7.0089634 -1739.0481 -1739.0481 -94.130771 -5350.9966 227.9831 2.3311751 1084.0099 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1476 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122808 ave 122808 max 122808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245616 ave 245616 max 245616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245616 Ave neighs/atom = 166.407 Neighbor list builds = 0 Dangerous builds = 0 1476 -6290.39932929736 eV 2.33117508830876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00