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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -54.6674 0) to (27.332 54.6674 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.78443 3.78443 3.39012 Created 261 atoms create_atoms CPU = 0.000191212 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.78443 3.78443 3.39012 Created 261 atoms create_atoms CPU = 6.8903e-05 secs 261 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 516 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.15 | 12.15 | 12.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17222.224 0 -17222.224 738656.96 92 0 -18421.931 0 -18421.931 -146104.33 Loop time of 0.949182 on 1 procs for 92 steps with 516 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17222.2238281 -18421.9138294 -18421.9309653 Force two-norm initial, final = 4425.72 2.28627 Force max component initial, final = 2207.24 0.672069 Final line search alpha, max atom move = 0.15624 0.105004 Iterations, force evaluations = 92 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89955 | 0.89955 | 0.89955 | 0.0 | 94.77 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 2.21 Comm | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004542 | | | 0.48 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23431 ave 23431 max 23431 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: 953830 ave 953830 max 953830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953830 Ave neighs/atom = 1848.51 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.15 | 12.15 | 12.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -18421.931 0 -18421.931 -146104.33 10130.811 761 0 -19060.333 0 -19060.333 65614.32 9838.7077 Loop time of 4.90862 on 1 procs for 669 steps with 516 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18421.9309653 -19060.3261883 -19060.3332691 Force two-norm initial, final = 4224.34 31.8948 Force max component initial, final = 3898.69 13.1838 Final line search alpha, max atom move = 1.79491e-05 0.000236637 Iterations, force evaluations = 669 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4918 | 4.4918 | 4.4918 | 0.0 | 91.51 Neigh | 0.042021 | 0.042021 | 0.042021 | 0.0 | 0.86 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2686 | | | 5.47 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24172 ave 24172 max 24172 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: 972302 ave 972302 max 972302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972302 Ave neighs/atom = 1884.31 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.67 | 11.67 | 11.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19060.333 0 -19060.333 65614.32 Loop time of 9.53674e-07 on 1 procs for 0 steps with 516 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24055 ave 24055 max 24055 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: 974922 ave 974922 max 974922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974922 Ave neighs/atom = 1889.38 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) = 11.67 | 11.67 | 11.67 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 -19060.333 -19060.333 29.815181 109.33476 3.0181607 65614.32 65614.32 -2341.9495 200305.76 -1120.8494 2.8468037 2782.2203 Loop time of 1.19209e-06 on 1 procs for 0 steps with 516 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24055 ave 24055 max 24055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 487461 ave 487461 max 487461 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974922 ave 974922 max 974922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974922 Ave neighs/atom = 1889.38 Neighbor list builds = 0 Dangerous builds = 0 516 -19060.3332690803 eV 2.84680366521254 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06