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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -36.4804 0) to (8.59784 36.4804 4.05306) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.77658 4.05306 4.05306 Created 110 atoms create_atoms CPU = 0.000203133 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.77658 4.05306 4.05306 Created 110 atoms create_atoms CPU = 7.51019e-05 secs 110 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 20 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 214 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -903.02313 0 -903.02313 14186.751 29 0 -912.52066 0 -912.52066 -2947.209 Loop time of 0.0451071 on 1 procs for 29 steps with 214 atoms 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -903.023129713 -912.519988636 -912.520662576 Force two-norm initial, final = 34.7884 0.0910932 Force max component initial, final = 13.9256 0.0217504 Final line search alpha, max atom move = 1 0.0217504 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043738 | 0.043738 | 0.043738 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004108 | | | 0.91 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 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: 35332 ave 35332 max 35332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35332 Ave neighs/atom = 165.103 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -912.52066 0 -912.52066 -2947.209 2542.5108 31 0 -912.52898 0 -912.52898 960.48521 2536.5195 Loop time of 0.00356078 on 1 procs for 2 steps with 214 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -912.520662576 -912.528537906 -912.528975016 Force two-norm initial, final = 9.90818 0.276548 Force max component initial, final = 7.62887 0.223504 Final line search alpha, max atom move = 0.000513438 0.000114755 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033062 | 0.0033062 | 0.0033062 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001886 | | | 5.30 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 35272 ave 35272 max 35272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35272 Ave neighs/atom = 164.822 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 3 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.568 | 4.568 | 4.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -912.52898 0 -912.52898 960.48521 Loop time of 9.53674e-07 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 35272 ave 35272 max 35272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35272 Ave neighs/atom = 164.822 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) = 4.568 | 4.568 | 4.568 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 -912.52898 -912.52898 8.5890626 72.960858 4.0476458 960.48521 960.48521 141.03039 2821.8056 -81.380324 2.3471328 173.13058 Loop time of 9.53674e-07 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17636 ave 17636 max 17636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35272 ave 35272 max 35272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35272 Ave neighs/atom = 164.822 Neighbor list builds = 0 Dangerous builds = 0 214 -912.528923993929 eV 2.34713284830291 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00