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 # Using KIM Simulator Model : Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -51.7367 0) to (18.2905 51.7367 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74197 5.74814 4.97803 Created 434 atoms create_atoms CPU = 0.000475168 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74197 5.74814 4.97803 Created 434 atoms create_atoms CPU = 0.00031209 secs 434 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 35 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 12 atoms, new total = 856 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 35 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3780.9471 0 -3780.9471 3424.1865 30 0 -3794.994 0 -3794.994 -6665.0261 Loop time of 0.574236 on 1 procs for 30 steps with 856 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3780.94707334 -3794.99028706 -3794.9940078 Force two-norm initial, final = 28.8156 0.183522 Force max component initial, final = 9.31362 0.04464 Final line search alpha, max atom move = 1 0.04464 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56944 | 0.56944 | 0.56944 | 0.0 | 99.16 Neigh | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.31 Comm | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001307 | | | 0.23 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4590 ave 4590 max 4590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33294 ave 33294 max 33294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66588 ave 66588 max 66588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66588 Ave neighs/atom = 77.7897 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -3794.994 0 -3794.994 -6665.0261 9421.3098 33 0 -3795.035 0 -3795.035 -2387.0806 9399.6352 Loop time of 0.0781631 on 1 procs for 3 steps with 856 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3794.9940078 -3795.03291554 -3795.03498033 Force two-norm initial, final = 42.1618 0.225535 Force max component initial, final = 36.3743 0.0535745 Final line search alpha, max atom move = 0.000137519 7.3675e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077425 | 0.077425 | 0.077425 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005629 | | | 0.72 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4590 ave 4590 max 4590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33302 ave 33302 max 33302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66604 ave 66604 max 66604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66604 Ave neighs/atom = 77.8084 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 35 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3795.035 0 -3795.035 -2387.0806 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4597 ave 4597 max 4597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33316 ave 33316 max 33316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66632 ave 66632 max 66632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66632 Ave neighs/atom = 77.8411 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) = 10.76 | 10.76 | 10.76 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 -3795.035 -3795.035 18.250727 103.47349 4.977391 -2387.0806 -2387.0806 -0.31684141 -7154.1857 -6.7394055 2.3053325 484.88348 Loop time of 1.90735e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4597 ave 4597 max 4597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33316 ave 33316 max 33316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66632 ave 66632 max 66632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66632 Ave neighs/atom = 77.8411 Neighbor list builds = 0 Dangerous builds = 0 856 -3795.03498033202 eV 2.30533250196431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00