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 = 3.52 3.52 3.52 Created orthogonal box = (0 -60.9717 0) to (24.8902 60.9717 8.62221) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1202 atoms create_atoms CPU = 0.000464916 secs 1202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1202 atoms create_atoms CPU = 0.000318766 secs 1202 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 3 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2384 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.486 | 6.486 | 6.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10548.562 0 -10548.562 5175.6178 25 0 -10584.407 0 -10584.407 -5241.3335 Loop time of 0.439825 on 1 procs for 25 steps with 2384 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 = -10548.5621275 -10584.3981229 -10584.4067153 Force two-norm initial, final = 46.5178 0.343616 Force max component initial, final = 8.91018 0.0260324 Final line search alpha, max atom move = 1 0.0260324 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42276 | 0.42276 | 0.42276 | 0.0 | 96.12 Neigh | 0.01151 | 0.01151 | 0.01151 | 0.0 | 2.62 Comm | 0.0028586 | 0.0028586 | 0.0028586 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002694 | | | 0.61 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 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: 414612 ave 414612 max 414612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414612 Ave neighs/atom = 173.914 Neighbor list builds = 1 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.486 | 6.486 | 6.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -10584.407 0 -10584.407 -5241.3335 26170.058 28 0 -10584.518 0 -10584.518 -954.23434 26107.238 Loop time of 0.0403502 on 1 procs for 3 steps with 2384 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10584.4067153 -10584.5164241 -10584.5175099 Force two-norm initial, final = 119.73 0.357136 Force max component initial, final = 102.423 0.0526723 Final line search alpha, max atom move = 0.000117424 6.18501e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039166 | 0.039166 | 0.039166 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009201 | | | 2.28 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 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: 413952 ave 413952 max 413952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413952 Ave neighs/atom = 173.638 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.624 | 6.624 | 6.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10584.518 0 -10584.518 -954.23434 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 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: 414064 ave 414064 max 414064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414064 Ave neighs/atom = 173.685 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) = 6.624 | 6.624 | 6.624 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 -10584.518 -10584.518 24.874796 121.94345 8.6068239 -954.23434 -954.23434 -3.230452 -2857.6001 -1.8724901 2.3512462 799.13229 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207032 ave 207032 max 207032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414064 ave 414064 max 414064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414064 Ave neighs/atom = 173.685 Neighbor list builds = 0 Dangerous builds = 0 2384 -10497.6154255951 eV 2.3512461502901 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00