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_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -46.0517 0) to (21.7073 46.0517 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56996 5.65504 4.98 Created 462 atoms create_atoms CPU = 0.000387192 secs 462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56996 5.65504 4.98 Created 462 atoms create_atoms CPU = 0.000243902 secs 462 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 = 8 31 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 20 atoms, new total = 904 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 = 8 31 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) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3987.1046 0 -3987.1046 4599.7322 57 0 -4006.9786 0 -4006.9786 -3742.4185 Loop time of 1.22666 on 1 procs for 57 steps with 904 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 = -3987.10459206 -4006.97474482 -4006.97863324 Force two-norm initial, final = 29.8245 0.20949 Force max component initial, final = 4.97798 0.0417817 Final line search alpha, max atom move = 1 0.0417817 Iterations, force evaluations = 57 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2208 | 1.2208 | 1.2208 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031745 | 0.0031745 | 0.0031745 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00268 | | | 0.22 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35092 ave 35092 max 35092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70184 ave 70184 max 70184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70184 Ave neighs/atom = 77.6372 Neighbor list builds = 0 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4006.9786 0 -4006.9786 -3742.4185 9956.6007 59 0 -4006.988 0 -4006.988 -1821.4282 9946.2449 Loop time of 0.0675921 on 1 procs for 2 steps with 904 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4006.97863324 -4006.98765471 -4006.98797551 Force two-norm initial, final = 22.2166 0.21331 Force max component initial, final = 19.4665 0.0417646 Final line search alpha, max atom move = 0.000481766 2.01207e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066988 | 0.066988 | 0.066988 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004544 | | | 0.67 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35096 ave 35096 max 35096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70192 ave 70192 max 70192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70192 Ave neighs/atom = 77.646 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 = 8 31 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) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4006.988 0 -4006.988 -1821.4282 Loop time of 2.14577e-06 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35096 ave 35096 max 35096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70192 ave 70192 max 70192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70192 Ave neighs/atom = 77.646 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) = 10.85 | 10.85 | 10.85 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 -4006.988 -4006.988 21.703324 92.103388 4.9757356 -1821.4282 -1821.4282 -3.6903929 -5459.3073 -1.2868479 2.3822065 540.09223 Loop time of 1.90735e-06 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35096 ave 35096 max 35096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70192 ave 70192 max 70192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70192 Ave neighs/atom = 77.646 Neighbor list builds = 0 Dangerous builds = 0 904 -4006.98797551035 eV 2.38220651585872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01