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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -79.9543 0) to (46.1593 79.9543 6.90665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20051 6.3642 6.90665 Created 1610 atoms create_atoms CPU = 0.00101805 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20051 6.3642 6.90665 Created 1610 atoms create_atoms CPU = 0.000905037 secs 1610 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 40 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.64 | 6.64 | 6.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10761.611 0 -10761.611 276.05733 28 0 -10789.192 0 -10789.192 -4236.5061 Loop time of 0.428553 on 1 procs for 28 steps with 3192 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10761.6113781 -10789.1834893 -10789.1924392 Force two-norm initial, final = 25.9712 0.243781 Force max component initial, final = 4.76316 0.0265916 Final line search alpha, max atom move = 1 0.0265916 Iterations, force evaluations = 28 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4091 | 0.4091 | 0.4091 | 0.0 | 95.46 Neigh | 0.012298 | 0.012298 | 0.012298 | 0.0 | 2.87 Comm | 0.0034997 | 0.0034997 | 0.0034997 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003652 | | | 0.85 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11081 ave 11081 max 11081 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: 442076 ave 442076 max 442076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442076 Ave neighs/atom = 138.495 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.641 | 6.641 | 6.641 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -10789.192 0 -10789.192 -4236.5061 50979.893 31 0 -10789.367 0 -10789.367 -1276.0738 50816.6 Loop time of 0.0575709 on 1 procs for 3 steps with 3192 atoms 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10789.1924392 -10789.3671899 -10789.3673395 Force two-norm initial, final = 152.672 0.266778 Force max component initial, final = 116.182 0.0643362 Final line search alpha, max atom move = 0.000469215 3.01875e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055642 | 0.055642 | 0.055642 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001532 | | | 2.66 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11128 ave 11128 max 11128 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: 442900 ave 442900 max 442900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442900 Ave neighs/atom = 138.753 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.78 | 6.78 | 6.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10789.367 0 -10789.367 -1276.0738 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11218 ave 11218 max 11218 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: 443408 ave 443408 max 443408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443408 Ave neighs/atom = 138.912 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) = 6.78 | 6.78 | 6.78 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 -10789.367 -10789.367 46.095708 159.90858 6.8940329 -1276.0738 -1276.0738 -2.0256344 -3825.4728 -0.72282782 2.5375557 1329.8428 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11218 ave 11218 max 11218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221704 ave 221704 max 221704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443408 ave 443408 max 443408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443408 Ave neighs/atom = 138.912 Neighbor list builds = 0 Dangerous builds = 0 3192 -5011.84733954674 eV 2.53755573252177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00