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 -69.696 0) to (42.6777 69.696 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93552 4.97803 5.74814 Created 2357 atoms create_atoms CPU = 0.0010941 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93552 4.97803 5.74814 Created 2357 atoms create_atoms CPU = 0.000896931 secs 2357 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 = 15 47 3 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 47 atoms, new total = 4667 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 = 15 47 3 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) = 19.64 | 19.64 | 19.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20657.443 0 -20657.443 382.67443 24 0 -20708.148 0 -20708.148 -7040.234 Loop time of 2.45705 on 1 procs for 24 steps with 4667 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20657.4434561 -20708.1299958 -20708.1476718 Force two-norm initial, final = 88.6871 0.451688 Force max component initial, final = 18.0031 0.0516548 Final line search alpha, max atom move = 0.456536 0.0235823 Iterations, force evaluations = 24 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4489 | 2.4489 | 2.4489 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035644 | 0.0035644 | 0.0035644 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004638 | | | 0.19 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10960 ave 10960 max 10960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180995 ave 180995 max 180995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361990 ave 361990 max 361990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361990 Ave neighs/atom = 77.5637 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.66 | 19.66 | 19.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -20708.148 0 -20708.148 -7040.234 51292.899 27 0 -20708.448 0 -20708.448 -1533.3894 51141.07 Loop time of 0.396836 on 1 procs for 3 steps with 4667 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20708.1476718 -20708.4479267 -20708.4483082 Force two-norm initial, final = 286.388 0.54164 Force max component initial, final = 203.563 0.141607 Final line search alpha, max atom move = 0.000200425 2.83816e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39455 | 0.39455 | 0.39455 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001839 | | | 0.46 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10993 ave 10993 max 10993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181620 ave 181620 max 181620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363240 ave 363240 max 363240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363240 Ave neighs/atom = 77.8316 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 = 15 47 3 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) = 18.54 | 18.54 | 18.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20708.448 0 -20708.448 -1533.3894 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4667 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 | | 1.192e-06 | | |100.00 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10993 ave 10993 max 10993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181679 ave 181679 max 181679 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363358 ave 363358 max 363358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363358 Ave neighs/atom = 77.8569 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) = 18.54 | 18.54 | 18.54 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 -20708.448 -20708.448 42.61007 139.39193 8.6103328 -1533.3894 -1533.3894 -3.3838941 -4592.3542 -4.4302347 2.2267209 1741.0973 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10993 ave 10993 max 10993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181679 ave 181679 max 181679 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363358 ave 363358 max 363358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363358 Ave neighs/atom = 77.8569 Neighbor list builds = 0 Dangerous builds = 0 4667 -20708.4483082079 eV 2.22672093752211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03