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_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -44.4409 0) to (15.711 44.4409 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78825 4.67761 5.09731 Created 306 atoms create_atoms CPU = 0.000224829 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78825 4.67761 5.09731 Created 306 atoms create_atoms CPU = 8.79765e-05 secs 306 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 = 6 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 12 atoms, new total = 600 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 = 6 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) = 11.34 | 11.34 | 11.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2522.2772 0 -2522.2772 -3390.2312 163 0 -2541.0921 0 -2541.0921 -18691.02 Loop time of 2.24057 on 1 procs for 163 steps with 600 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2522.27718178 -2541.08971229 -2541.09209219 Force two-norm initial, final = 17.2294 0.137201 Force max component initial, final = 4.06234 0.0176155 Final line search alpha, max atom move = 1 0.0176155 Iterations, force evaluations = 163 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2246 | 2.2246 | 2.2246 | 0.0 | 99.29 Neigh | 0.00424 | 0.00424 | 0.00424 | 0.0 | 0.19 Comm | 0.0070031 | 0.0070031 | 0.0070031 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004749 | | | 0.21 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46272 ave 46272 max 46272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46272 Ave neighs/atom = 77.12 Neighbor list builds = 3 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 : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.34 | 11.34 | 11.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163 0 -2541.0921 0 -2541.0921 -18691.02 7117.9893 174 0 -2541.793 0 -2541.793 629.7141 7030.8764 Loop time of 0.102268 on 1 procs for 11 steps with 600 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2541.09209219 -2541.79132594 -2541.79299098 Force two-norm initial, final = 136.408 1.32516 Force max component initial, final = 121.238 1.09393 Final line search alpha, max atom move = 0.000227853 0.000249255 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10111 | 0.10111 | 0.10111 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009084 | | | 0.89 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22722 ave 22722 max 22722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45444 ave 45444 max 45444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45444 Ave neighs/atom = 75.74 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 = 6 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) = 10.21 | 10.21 | 10.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2541.793 0 -2541.793 629.7141 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22802 ave 22802 max 22802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 76.0067 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) = 10.21 | 10.21 | 10.21 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 -2541.793 -2541.793 15.548698 88.881871 5.0874746 629.7141 629.7141 -246.70676 2287.8387 -151.98962 2.3703486 709.30016 Loop time of 1.19209e-06 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22802 ave 22802 max 22802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45604 ave 45604 max 45604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45604 Ave neighs/atom = 76.0067 Neighbor list builds = 0 Dangerous builds = 0 600 -2541.79299098326 eV 2.37034859246671 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02