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 = 4.05 4.05 4.05 Created orthogonal box = (0 -75.1204 0) to (26.5576 75.1204 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79381 6.98756 5.72756 Created 690 atoms create_atoms CPU = 0.000446081 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79381 6.98756 5.72756 Created 690 atoms create_atoms CPU = 0.000359058 secs 690 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1374 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.524 | 5.524 | 5.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4597.8003 0 -4597.8003 1880.2593 18 0 -4610.7289 0 -4610.7289 1169.5604 Loop time of 0.152677 on 1 procs for 18 steps with 1374 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4597.80029156 -4610.72487065 -4610.72890482 Force two-norm initial, final = 13.5936 0.146711 Force max component initial, final = 3.03107 0.0111501 Final line search alpha, max atom move = 1 0.0111501 Iterations, force evaluations = 18 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14991 | 0.14991 | 0.14991 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001149 | | | 0.75 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8754 ave 8754 max 8754 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: 240692 ave 240692 max 240692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240692 Ave neighs/atom = 175.176 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.524 | 5.524 | 5.524 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -4610.7289 0 -4610.7289 1169.5604 22853.195 19 0 -4610.731 0 -4610.731 741.1707 22865.589 Loop time of 0.0171089 on 1 procs for 1 steps with 1374 atoms 116.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4610.72890482 -4610.72890482 -4610.73095866 Force two-norm initial, final = 9.43549 3.07184 Force max component initial, final = 9.05047 2.95102 Final line search alpha, max atom move = 0.000110491 0.000326062 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016557 | 0.016557 | 0.016557 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003946 | | | 2.31 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8770 ave 8770 max 8770 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: 239484 ave 239484 max 239484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239484 Ave neighs/atom = 174.297 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.662 | 5.662 | 5.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4610.731 0 -4610.731 741.1707 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8770 ave 8770 max 8770 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: 239460 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 174.279 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) = 5.662 | 5.662 | 5.662 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 -4610.731 -4610.731 26.560901 150.24072 5.7299645 741.1707 741.1707 -206.80145 2371.405 58.908525 2.6441647 529.61216 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8770 ave 8770 max 8770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119730 ave 119730 max 119730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239460 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 174.279 Neighbor list builds = 0 Dangerous builds = 0 1374 -4602.37784300451 eV 2.64416468445408 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00