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 -34.6389 0) to (42.4203 34.6389 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0677 4.2702 4.68097 Created 878 atoms create_atoms CPU = 0.000309944 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0677 4.2702 4.68097 Created 878 atoms create_atoms CPU = 0.00019908 secs 878 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 19 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 10 atoms, new total = 1746 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 19 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) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 15160.021 0 15160.021 8336537 100 0 -7427.4229 0 -7427.4229 1890.5303 Loop time of 1.01069 on 1 procs for 100 steps with 1746 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 15160.0213974 -7427.41618784 -7427.42288823 Force two-norm initial, final = 53490 0.343099 Force max component initial, final = 8253.5 0.0289769 Final line search alpha, max atom move = 1 0.0289769 Iterations, force evaluations = 100 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98161 | 0.98161 | 0.98161 | 0.0 | 97.12 Neigh | 0.011178 | 0.011178 | 0.011178 | 0.0 | 1.11 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007335 | | | 0.73 Nlocal: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796 ave 7796 max 7796 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: 290076 ave 290076 max 290076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290076 Ave neighs/atom = 166.137 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -7427.4229 0 -7427.4229 1890.5303 20634.593 101 0 -7427.4295 0 -7427.4295 627.85645 20649.277 Loop time of 0.019074 on 1 procs for 1 steps with 1746 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7427.42288823 -7427.42288823 -7427.42949241 Force two-norm initial, final = 26.3178 0.570742 Force max component initial, final = 18.8441 0.359931 Final line search alpha, max atom move = 5.30671e-05 1.91005e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01853 | 0.01853 | 0.01853 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000407 | | | 2.13 Nlocal: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 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: 289820 ave 289820 max 289820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289820 Ave neighs/atom = 165.991 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 = 12 19 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) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7427.4295 0 -7427.4295 627.85645 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1746 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: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 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: 289816 ave 289816 max 289816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289816 Ave neighs/atom = 165.989 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) = 5.701 | 5.701 | 5.701 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 -7427.4295 -7427.4295 42.435225 69.277836 7.0239923 627.85645 627.85645 21.667555 1889.8389 -27.937069 2.3294131 1303.0942 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1746 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 | | 2.146e-06 | | |100.00 Nlocal: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144908 ave 144908 max 144908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289816 ave 289816 max 289816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289816 Ave neighs/atom = 165.989 Neighbor list builds = 0 Dangerous builds = 0 1746 -7427.42949241124 eV 2.32941309920571 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01