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 -53.1544 0) to (37.5833 53.1544 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93421 5.12859 4.97803 Created 916 atoms create_atoms CPU = 0.000662088 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93421 5.12859 4.97803 Created 916 atoms create_atoms CPU = 0.000562191 secs 916 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 = 13 36 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 16 atoms, new total = 1816 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 = 13 36 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) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7980.7523 0 -7980.7523 19037.379 67 0 -8061.345 0 -8061.345 -2667.266 Loop time of 3.09665 on 1 procs for 67 steps with 1816 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7980.75234102 -8061.33790564 -8061.3450009 Force two-norm initial, final = 83.7623 0.255285 Force max component initial, final = 17.0816 0.0252893 Final line search alpha, max atom move = 1 0.0252893 Iterations, force evaluations = 67 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0769 | 3.0769 | 3.0769 | 0.0 | 99.36 Neigh | 0.007314 | 0.007314 | 0.007314 | 0.0 | 0.24 Comm | 0.006953 | 0.006953 | 0.006953 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005481 | | | 0.18 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70836 ave 70836 max 70836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141672 ave 141672 max 141672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141672 Ave neighs/atom = 78.0132 Neighbor list builds = 2 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -8061.345 0 -8061.345 -2667.266 19889.396 69 0 -8061.4011 0 -8061.4011 956.07647 19850.906 Loop time of 0.0890241 on 1 procs for 2 steps with 1816 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8061.3450009 -8061.39682195 -8061.40109662 Force two-norm initial, final = 75.2306 4.41833 Force max component initial, final = 68.1864 4.3859 Final line search alpha, max atom move = 5.07875e-05 0.000222749 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088383 | 0.088383 | 0.088383 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004692 | | | 0.53 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70768 ave 70768 max 70768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141536 ave 141536 max 141536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141536 Ave neighs/atom = 77.9383 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 = 13 36 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8061.4011 0 -8061.4011 956.07647 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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 | | 2.146e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70772 ave 70772 max 70772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141544 ave 141544 max 141544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141544 Ave neighs/atom = 77.9427 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) = 13 | 13 | 13 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 -8061.4011 -8061.4011 37.529614 106.30871 4.9755077 956.07647 956.07647 -37.265626 2551.6867 353.80829 2.3346773 712.42144 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70772 ave 70772 max 70772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141544 ave 141544 max 141544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141544 Ave neighs/atom = 77.9427 Neighbor list builds = 0 Dangerous builds = 0 1816 -8061.40109662103 eV 2.33467725517718 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03