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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -45.2551 0) to (15.0838 45.2551 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43642 4.43642 3.65836 Created 206 atoms create_atoms CPU = 0.000138998 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43642 4.43642 3.65836 Created 206 atoms create_atoms CPU = 4.72069e-05 secs 206 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 407 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1597.6914 0 -1597.6914 20125.072 174 0 -1625.306 0 -1625.306 -2605.8505 Loop time of 0.414903 on 1 procs for 174 steps with 407 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1597.691382 -1625.30441869 -1625.30596358 Force two-norm initial, final = 37.1646 0.1119 Force max component initial, final = 9.19573 0.0199999 Final line search alpha, max atom move = 1 0.0199999 Iterations, force evaluations = 174 337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40155 | 0.40155 | 0.40155 | 0.0 | 96.78 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.50 Comm | 0.0076849 | 0.0076849 | 0.0076849 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003585 | | | 0.86 Nlocal: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4303 ave 4303 max 4303 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: 55762 ave 55762 max 55762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55762 Ave neighs/atom = 137.007 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -1625.306 0 -1625.306 -2605.8505 4994.5494 475 0 -1634.2536 0 -1634.2536 -6172.6203 4906.2961 Loop time of 0.484822 on 1 procs for 301 steps with 407 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1625.30596358 -1634.25195174 -1634.25357765 Force two-norm initial, final = 139.905 3.55717 Force max component initial, final = 126.738 2.48419 Final line search alpha, max atom move = 0.000537475 0.00133519 Iterations, force evaluations = 301 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44968 | 0.44968 | 0.44968 | 0.0 | 92.75 Neigh | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.27 Comm | 0.0079136 | 0.0079136 | 0.0079136 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02591 | | | 5.35 Nlocal: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 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: 57248 ave 57248 max 57248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57248 Ave neighs/atom = 140.658 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1634.2536 0 -1634.2536 -6172.6203 Loop time of 9.53674e-07 on 1 procs for 0 steps with 407 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: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 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: 57930 ave 57930 max 57930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57930 Ave neighs/atom = 142.334 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) = 4.61 | 4.61 | 4.61 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 -1634.2536 -1634.2536 13.969003 90.510264 3.8805253 -6172.6203 -6172.6203 -464.01016 -17193.363 -860.48758 2.2801765 466.31598 Loop time of 9.53674e-07 on 1 procs for 0 steps with 407 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: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28965 ave 28965 max 28965 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57930 ave 57930 max 57930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57930 Ave neighs/atom = 142.334 Neighbor list builds = 0 Dangerous builds = 0 407 -1634.25357765228 eV 2.28017646650919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00