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 -43.5435 0) to (14.5133 43.5435 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26863 4.26863 3.52 Created 206 atoms create_atoms CPU = 0.000209093 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26863 4.26863 3.52 Created 206 atoms create_atoms CPU = 7.20024e-05 secs 206 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 = 5 30 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 8 atoms, new total = 404 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 = 5 30 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1775.7729 0 -1775.7729 10028.402 59 0 -1790.0065 0 -1790.0065 -7848.6077 Loop time of 0.592295 on 1 procs for 59 steps with 404 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 = -1775.77290999 -1790.00503713 -1790.00651412 Force two-norm initial, final = 41.1368 0.118207 Force max component initial, final = 14.1118 0.0293445 Final line search alpha, max atom move = 1 0.0293445 Iterations, force evaluations = 59 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58714 | 0.58714 | 0.58714 | 0.0 | 99.13 Neigh | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.22 Comm | 0.0023065 | 0.0023065 | 0.0023065 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001558 | | | 0.26 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31424 ave 31424 max 31424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31424 Ave neighs/atom = 77.7822 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1790.0065 0 -1790.0065 -7848.6077 4449.0088 62 0 -1790.0409 0 -1790.0409 -1554.1754 4433.858 Loop time of 0.0345311 on 1 procs for 3 steps with 404 atoms 115.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1790.00651412 -1790.04001398 -1790.04087096 Force two-norm initial, final = 27.3333 0.120201 Force max component initial, final = 21.131 0.0225446 Final line search alpha, max atom move = 0.000585146 1.31919e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033975 | 0.033975 | 0.033975 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000423 | | | 1.22 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15740 ave 15740 max 15740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31480 ave 31480 max 31480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31480 Ave neighs/atom = 77.9208 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 = 5 30 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) = 9.702 | 9.702 | 9.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1790.0409 0 -1790.0409 -1554.1754 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15740 ave 15740 max 15740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31480 ave 31480 max 31480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31480 Ave neighs/atom = 77.9208 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) = 9.702 | 9.702 | 9.702 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 -1790.0409 -1790.0409 14.500123 87.087031 3.5112084 -1554.1754 -1554.1754 -1.7459839 -4663.3439 2.5636065 2.3121213 181.92794 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15740 ave 15740 max 15740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31480 ave 31480 max 31480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31480 Ave neighs/atom = 77.9208 Neighbor list builds = 0 Dangerous builds = 0 404 -1790.04087095745 eV 2.3121213024908 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00