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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -64.9055 0) to (45.8926 64.9055 5.09918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23233 6.00944 5.09918 Created 1298 atoms create_atoms CPU = 0.00112081 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23233 6.00944 5.09918 Created 1298 atoms create_atoms CPU = 0.000994205 secs 1298 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 = 12 34 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 30 atoms, new total = 2566 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 = 12 34 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10379.401 0 -10379.401 98515.122 991 0 -10875.209 0 -10875.209 -4441.5129 Loop time of 16.1911 on 1 procs for 991 steps with 2566 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 = -10379.401172 -10875.1984794 -10875.2092762 Force two-norm initial, final = 1325.73 0.551626 Force max component initial, final = 320.451 0.164801 Final line search alpha, max atom move = 0.310944 0.051244 Iterations, force evaluations = 991 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.559 | 15.559 | 15.559 | 0.0 | 96.10 Neigh | 0.37318 | 0.37318 | 0.37318 | 0.0 | 2.30 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1032 | | | 0.64 Nlocal: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12790 ave 12790 max 12790 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: 419690 ave 419690 max 419690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419690 Ave neighs/atom = 163.558 Neighbor list builds = 35 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 : 991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 991 0 -10875.209 0 -10875.209 -4441.5129 30377.69 1015 0 -10889.216 0 -10889.216 17882.483 29936.829 Loop time of 0.20906 on 1 procs for 24 steps with 2566 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10875.2092762 -10889.2073648 -10889.2160076 Force two-norm initial, final = 1096.46 2.18772 Force max component initial, final = 1090.75 0.801122 Final line search alpha, max atom move = 4.88685e-05 3.91496e-05 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20039 | 0.20039 | 0.20039 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006796 | | | 3.25 Nlocal: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12782 ave 12782 max 12782 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: 419926 ave 419926 max 419926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419926 Ave neighs/atom = 163.65 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 = 13 34 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) = 9.934 | 9.934 | 9.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10889.216 0 -10889.216 17882.483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2566 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: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 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: 422332 ave 422332 max 422332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422332 Ave neighs/atom = 164.588 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) = 9.934 | 9.934 | 9.934 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 -10889.216 -10889.216 46.310951 129.8111 4.9797812 17882.483 17882.483 -43.265754 53731.352 -40.637618 2.3097599 7034.8692 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2566 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: 2566 ave 2566 max 2566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13031 ave 13031 max 13031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211166 ave 211166 max 211166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422332 ave 422332 max 422332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422332 Ave neighs/atom = 164.588 Neighbor list builds = 0 Dangerous builds = 0 2566 -10889.2160076476 eV 2.30975992338107 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16